root / examples / Mopac / HCN_zmat / Path.arc @ 12
Historique | Voir | Annoter | Télécharger (2,04 ko)
| 1 | 1 | pfleura2 | |
|---|---|---|---|
| 2 | 1 | pfleura2 | |
| 3 | 1 | pfleura2 | SUMMARY OF RM1 CALCULATION, Site No: 4100 |
| 4 | 1 | pfleura2 | |
| 5 | 1 | pfleura2 | MOPAC2009 (Version: 10.288L) |
| 6 | 1 | pfleura2 | Fri May 27 20:51:48 2011 |
| 7 | 1 | pfleura2 | No. of days left = 141 |
| 8 | 1 | pfleura2 | |
| 9 | 1 | pfleura2 | Empirical Formula: C H N = 3 atoms |
| 10 | 1 | pfleura2 | |
| 11 | 1 | pfleura2 | RM1 1SCF GRADIENTS CHARGE=0 |
| 12 | 1 | pfleura2 | |
| 13 | 1 | pfleura2 | Title: HCN -> CNH in RM1 |
| 14 | 1 | pfleura2 | |
| 15 | 1 | pfleura2 | |
| 16 | 1 | pfleura2 | 1SCF WAS SPECIFIED, SO BFGS WAS NOT USED |
| 17 | 1 | pfleura2 | SCF FIELD WAS ACHIEVED |
| 18 | 1 | pfleura2 | |
| 19 | 1 | pfleura2 | HEAT OF FORMATION = 46.72169 KCAL/MOL = 195.48353 KJ/MOL |
| 20 | 1 | pfleura2 | TOTAL ENERGY = -347.45962 EV |
| 21 | 1 | pfleura2 | ELECTRONIC ENERGY = -623.25976 EV |
| 22 | 1 | pfleura2 | CORE-CORE REPULSION = 275.80014 EV |
| 23 | 1 | pfleura2 | GRADIENT NORM = 49.16790 |
| 24 | 1 | pfleura2 | DIPOLE = 2.28829 DEBYE POINT GROUP: Cs |
| 25 | 1 | pfleura2 | NO. OF FILLED LEVELS = 5 |
| 26 | 1 | pfleura2 | IONIZATION POTENTIAL = 11.978262 EV |
| 27 | 1 | pfleura2 | HOMO LUMO ENERGIES (EV) = -11.978 1.937 |
| 28 | 1 | pfleura2 | MOLECULAR WEIGHT = 27.026 |
| 29 | 1 | pfleura2 | COSMO AREA = 61.71 SQUARE ANGSTROMS |
| 30 | 1 | pfleura2 | COSMO VOLUME = 43.76 CUBIC ANGSTROMS |
| 31 | 1 | pfleura2 | |
| 32 | 1 | pfleura2 | MOLECULAR DIMENSIONS (Angstroms) |
| 33 | 1 | pfleura2 | |
| 34 | 1 | pfleura2 | Atom Atom Distance |
| 35 | 1 | pfleura2 | C 2 H 1 2.07954 |
| 36 | 1 | pfleura2 | N 3 H 1 0.22181 |
| 37 | 1 | pfleura2 | H 1 C 2 0.00000 |
| 38 | 1 | pfleura2 | SCF CALCULATIONS = 1 |
| 39 | 1 | pfleura2 | COMPUTATION TIME = 0.000 SECONDS |
| 40 | 1 | pfleura2 | |
| 41 | 1 | pfleura2 | |
| 42 | 1 | pfleura2 | FINAL GEOMETRY OBTAINED CHARGE |
| 43 | 1 | pfleura2 | * All comments are put at the begining of the file |
| 44 | 1 | pfleura2 | * Comment: HCN -> CNH conversion |
| 45 | 1 | pfleura2 | RM1 1SCF GRADIENTS CHARGE=0 |
| 46 | 1 | pfleura2 | |
| 47 | 1 | pfleura2 | Title: HCN -> CNH in RM1 |
| 48 | 1 | pfleura2 | H 2.07954345 +1 0.00000000 +1 0.00000000 +1 0.2595 |
| 49 | 1 | pfleura2 | C 0.00000000 +1 0.00000000 +1 0.00000000 +1 0.1466 |
| 50 | 1 | pfleura2 | N 1.13715728 +1 0.22180504 +1 0.00000000 +1 -0.4061 |