Title: | 245-T_CONF6_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/244803 |
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 | 1.720346 |
Cl2 | C10 | 1.718679 |
Cl3 | C12 | 1.719713 |
O4 | C13 | 1.407054 |
O4 | C7 | 1.337955 |
O5 | C14 | 1.325431 |
O5 | H19 | 0.969789 |
O6 | C14 | 1.202644 |
C7 | C8 | 1.398533 |
C7 | C9 | 1.388016 |
C8 | C11 | 1.378676 |
C9 | C10 | 1.387935 |
C9 | H15 | 1.081166 |
C10 | C12 | 1.385560 |
C11 | C12 | 1.387645 |
C11 | H16 | 1.081315 |
C13 | C14 | 1.504601 |
C13 | H18 | 1.095433 |
C13 | H17 | 1.095287 |
CPCM Dielectric | -0.03124129Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
Cl | 2.3800 |
O | 1.5200 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1914.23695212 | Eh |
Nuclear Repulsion | 1166.21438592 | Eh |
Electronic Energy | -3080.45133804 | Eh |
One Electron Energy | -4953.41302990 | Eh |
Two Electron Energy | 1872.96169185 | Eh |
Potential Energy | -3824.34404499 | Eh |
Kinetic Energy | 1910.10709287 | Eh |
Virial Ratio | 2.00216211 | |
Dispersion correction | -0.007775146 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 15.67370 | -14.80543 | 0.86827 |
y | -5.82503 | 4.05710 | -1.76792 |
z | 0.62352 | -0.75198 | -0.12845 |
μ [Debye] | 5.01704 |
Total Energy | -1914.23695212 | Eh |
CPCM Dielectric | -0.03124129 | Eh |
Nuclear Repulsion | 1166.21438592 | Eh |
Dispersion correction | -0.007775146 | Eh |