Title: | 245-T_CONF6_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/244807 |
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 | 1.720225 |
Cl2 | C10 | 1.718951 |
Cl3 | C12 | 1.719923 |
O4 | C13 | 1.404193 |
O4 | C7 | 1.335981 |
O5 | C14 | 1.324539 |
O5 | H19 | 0.969628 |
O6 | C14 | 1.199938 |
C7 | C8 | 1.398936 |
C7 | C9 | 1.388104 |
C8 | C11 | 1.378654 |
C9 | C10 | 1.388205 |
C9 | H15 | 1.081153 |
C10 | C12 | 1.385429 |
C11 | C12 | 1.387965 |
C11 | H16 | 1.081508 |
C13 | C14 | 1.506230 |
C13 | H18 | 1.096140 |
C13 | H17 | 1.096086 |
CPCM Dielectric | -0.02537287Eh |
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 | -1914.24229990 | Eh |
Nuclear Repulsion | 1166.23280102 | Eh |
Electronic Energy | -3080.47510092 | Eh |
One Electron Energy | -4953.42613238 | Eh |
Two Electron Energy | 1872.95103147 | Eh |
Potential Energy | -3824.36310653 | Eh |
Kinetic Energy | 1910.12080663 | Eh |
Virial Ratio | 2.00215771 | |
Dispersion correction | -0.007778294 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 15.67953 | -14.79963 | 0.87990 |
y | -5.82927 | 4.18157 | -1.64770 |
z | 0.62342 | -0.73828 | -0.11487 |
μ [Debye] | 4.75686 |
Total Energy | -1914.2422999 | Eh |
CPCM Dielectric | -0.02537287 | Eh |
Nuclear Repulsion | 1166.23280102 | Eh |
Dispersion correction | -0.007778294 | Eh |