Title: | 245-T_CONF5_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/244808 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C8H5Cl3O3 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C8 | 1.720920 |
Cl2 | C10 | 1.719088 |
Cl3 | C12 | 1.719928 |
O4 | C13 | 1.405959 |
O4 | C7 | 1.335781 |
O5 | C14 | 1.315613 |
O5 | H19 | 0.970405 |
O6 | C14 | 1.205032 |
C7 | C8 | 1.399275 |
C7 | C9 | 1.388176 |
C8 | C11 | 1.378369 |
C9 | C10 | 1.388350 |
C9 | H15 | 1.081046 |
C10 | C12 | 1.385715 |
C11 | C12 | 1.388041 |
C11 | H16 | 1.081221 |
C13 | C14 | 1.507034 |
C13 | H17 | 1.096315 |
C13 | H18 | 1.095354 |
CPCM Dielectric | -0.02343502Eh |
Parameters: |
|
Epsilon | 9.8629 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
Cl | 2.3800 |
O | 1.6280 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1914.24132869 | Eh |
Nuclear Repulsion | 1168.10764253 | Eh |
Electronic Energy | -3082.34897122 | Eh |
One Electron Energy | -4956.85293924 | Eh |
Two Electron Energy | 1874.50396802 | Eh |
Potential Energy | -3824.35989608 | Eh |
Kinetic Energy | 1910.11856739 | Eh |
Virial Ratio | 2.00215838 | |
Dispersion correction | -0.007852630 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 15.30318 | -14.68844 | 0.61474 |
y | -4.17264 | 4.28643 | 0.11378 |
z | 1.11725 | -0.98867 | 0.12858 |
μ [Debye] | 1.62233 |
Total Energy | -1914.24132869 | Eh |
CPCM Dielectric | -0.02343502 | Eh |
Nuclear Repulsion | 1168.10764253 | Eh |
Dispersion correction | -0.007852630 | Eh |