Title: | 24-DB_CONF21_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/244731 |
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 | 1.724970 |
Cl2 | C15 | 1.731576 |
O3 | C7 | 1.423149 |
O3 | C9 | 1.337191 |
O4 | C10 | 1.331300 |
O4 | H25 | 0.969378 |
O5 | C10 | 1.208171 |
C6 | C8 | 1.519617 |
C6 | C7 | 1.514575 |
C6 | H17 | 1.091536 |
C6 | H16 | 1.091398 |
C7 | H18 | 1.095719 |
C7 | H19 | 1.093445 |
C8 | C10 | 1.501430 |
C8 | H21 | 1.093845 |
C8 | H20 | 1.093478 |
C9 | C11 | 1.399399 |
C9 | C12 | 1.391691 |
C11 | C13 | 1.381287 |
C12 | C14 | 1.387666 |
C12 | H22 | 1.080977 |
C13 | C15 | 1.386679 |
C13 | H23 | 1.081125 |
C14 | C15 | 1.381958 |
C14 | H24 | 1.081025 |
CPCM Dielectric | -0.02823377Eh |
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 | -1533.27275885 | Eh |
Nuclear Repulsion | 1134.77261827 | Eh |
Electronic Energy | -2668.04537711 | Eh |
One Electron Energy | -4360.77635510 | Eh |
Two Electron Energy | 1692.73097799 | Eh |
Potential Energy | -3062.61962980 | Eh |
Kinetic Energy | 1529.34687095 | Eh |
Virial Ratio | 2.00256704 | |
Dispersion correction | -0.009949231 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 24.04217 | -22.40903 | 1.63314 |
y | -1.73875 | 1.91581 | 0.17706 |
z | 11.66976 | -9.84968 | 1.82009 |
μ [Debye] | 6.23192 |
Total Energy | -1533.27275885 | Eh |
CPCM Dielectric | -0.02823377 | Eh |
Nuclear Repulsion | 1134.77261827 | Eh |
Dispersion correction | -0.009949231 | Eh |