Title: | 24-DB_CONF25_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/244778 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C10H10Cl2O3 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C11 | 1.720766 |
Cl2 | C15 | 1.727659 |
O3 | C7 | 1.413539 |
O3 | C9 | 1.336959 |
O4 | C10 | 1.335938 |
O4 | H25 | 0.966366 |
O5 | C10 | 1.199775 |
C6 | C8 | 1.521232 |
C6 | C7 | 1.516458 |
C6 | H16 | 1.091910 |
C6 | H17 | 1.091196 |
C7 | H18 | 1.098732 |
C7 | H19 | 1.093653 |
C8 | C10 | 1.506843 |
C8 | H20 | 1.095042 |
C8 | H21 | 1.093422 |
C9 | C11 | 1.399527 |
C9 | C12 | 1.390697 |
C11 | C13 | 1.380827 |
C12 | C14 | 1.387640 |
C12 | H22 | 1.080948 |
C13 | C15 | 1.387012 |
C13 | H23 | 1.080702 |
C14 | C15 | 1.380927 |
C14 | H24 | 1.080775 |
Value | Units | |
---|---|---|
Total Energy | -1533.25964943 | Eh |
Nuclear Repulsion | 1135.41103410 | Eh |
Electronic Energy | -2668.67068353 | Eh |
One Electron Energy | -4361.72265889 | Eh |
Two Electron Energy | 1693.05197536 | Eh |
Potential Energy | -3062.65401927 | Eh |
Kinetic Energy | 1529.39436983 | Eh |
Virial Ratio | 2.00252733 | |
Dispersion correction | -0.009947843 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 24.20551 | -22.85367 | 1.35183 |
y | -2.95664 | 2.88546 | -0.07118 |
z | 11.04161 | -9.91214 | 1.12946 |
μ [Debye] | 4.48122 |
Total Energy | -1533.25964943 | Eh |
Nuclear Repulsion | 1135.4110341 | Eh |
Dispersion correction | -0.009947843 | Eh |