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