Title: | 24-DB_CONF8_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/244740 |
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 | 1.725549 |
Cl2 | C15 | 1.731356 |
O3 | C7 | 1.424804 |
O3 | C9 | 1.339329 |
O4 | C10 | 1.329511 |
O4 | H25 | 0.969293 |
O5 | C10 | 1.206461 |
C6 | C8 | 1.520442 |
C6 | C7 | 1.516987 |
C6 | H16 | 1.092745 |
C6 | H17 | 1.091692 |
C7 | H18 | 1.093606 |
C7 | H19 | 1.090457 |
C8 | C10 | 1.501396 |
C8 | H20 | 1.095419 |
C8 | H21 | 1.093160 |
C9 | C11 | 1.398501 |
C9 | C12 | 1.392114 |
C11 | C13 | 1.382480 |
C12 | C14 | 1.386445 |
C12 | H22 | 1.081241 |
C13 | C15 | 1.385852 |
C13 | H23 | 1.081324 |
C14 | C15 | 1.382769 |
C14 | H24 | 1.081291 |
CPCM Dielectric | -0.02431532Eh |
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 | -1533.27858301 | Eh |
Nuclear Repulsion | 1169.02803649 | Eh |
Electronic Energy | -2702.30661951 | Eh |
One Electron Energy | -4429.09907553 | Eh |
Two Electron Energy | 1726.79245603 | Eh |
Potential Energy | -3062.63096395 | Eh |
Kinetic Energy | 1529.35238094 | Eh |
Virial Ratio | 2.00256723 | |
Dispersion correction | -0.010990092 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 19.77882 | -18.44674 | 1.33207 |
y | -10.69558 | 9.96939 | -0.72619 |
z | 1.85639 | -2.21232 | -0.35593 |
μ [Debye] | 3.96101 |
Total Energy | -1533.27858301 | Eh |
CPCM Dielectric | -0.02431532 | Eh |
Nuclear Repulsion | 1169.02803649 | Eh |
Dispersion correction | -0.010990092 | Eh |