Title: | acibenzolarS-methyl_CONF1_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/270962 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C8H6N2OS2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
S1 | N5 | 1.713662 |
S1 | C7 | 1.704966 |
S2 | C13 | 1.804872 |
S2 | C12 | 1.767056 |
O3 | C12 | 1.206162 |
N4 | C8 | 1.375682 |
N4 | N5 | 1.248371 |
C6 | C12 | 1.478671 |
C6 | C7 | 1.399319 |
C6 | C9 | 1.384817 |
C7 | C8 | 1.397805 |
C8 | C10 | 1.393534 |
C9 | C11 | 1.397972 |
C9 | H14 | 1.082478 |
C10 | C11 | 1.378021 |
C10 | H15 | 1.081325 |
C11 | H16 | 1.080860 |
C13 | H17 | 1.087584 |
C13 | H18 | 1.086676 |
C13 | H19 | 1.086672 |
Value | Units | |
---|---|---|
Total Energy | -1289.61212736 | Eh |
Nuclear Repulsion | 949.95689780 | Eh |
Electronic Energy | -2239.56902516 | Eh |
One Electron Energy | -3656.50655637 | Eh |
Two Electron Energy | 1416.93753122 | Eh |
Potential Energy | -2575.92500700 | Eh |
Kinetic Energy | 1286.31287965 | Eh |
Virial Ratio | 2.00256489 | |
Dispersion correction | -0.006439197 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 10.01961 | -8.52416 | 1.49545 |
y | -5.11136 | 3.93847 | -1.17290 |
z | 0.00079 | -0.00070 | 0.00009 |
μ [Debye] | 4.83080 |
Total Energy | -1289.61212736 | Eh |
Nuclear Repulsion | 949.9568978 | Eh |
Dispersion correction | -0.006439197 | Eh |