Title: | 24-DB_CONF19_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/244758 |
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 | 1.725389 |
Cl2 | C15 | 1.731698 |
O3 | C7 | 1.421527 |
O3 | C9 | 1.334380 |
O4 | C10 | 1.329793 |
O4 | H25 | 0.969195 |
O5 | C10 | 1.206335 |
C6 | C8 | 1.520054 |
C6 | C7 | 1.512038 |
C6 | H16 | 1.092070 |
C6 | H17 | 1.092037 |
C7 | H18 | 1.096012 |
C7 | H19 | 1.094725 |
C8 | C10 | 1.500803 |
C8 | H20 | 1.094617 |
C8 | H21 | 1.094006 |
C9 | C11 | 1.399625 |
C9 | C12 | 1.391351 |
C11 | C13 | 1.381047 |
C12 | C14 | 1.387873 |
C12 | H22 | 1.081355 |
C13 | C15 | 1.387073 |
C13 | H23 | 1.081340 |
C14 | C15 | 1.381957 |
C14 | H24 | 1.081250 |
CPCM Dielectric | -0.02383898Eh |
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 | -1533.28104072 | Eh |
Nuclear Repulsion | 1140.71689767 | Eh |
Electronic Energy | -2673.99793839 | Eh |
One Electron Energy | -4372.39435922 | Eh |
Two Electron Energy | 1698.39642083 | Eh |
Potential Energy | -3062.63788072 | Eh |
Kinetic Energy | 1529.35684000 | Eh |
Virial Ratio | 2.00256592 | |
Dispersion correction | -0.010139023 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 20.28766 | -19.94292 | 0.34474 |
y | -11.23440 | 10.08579 | -1.14861 |
z | 4.10562 | -3.29761 | 0.80801 |
μ [Debye] | 3.67554 |
Total Energy | -1533.28104072 | Eh |
CPCM Dielectric | -0.02383898 | Eh |
Nuclear Repulsion | 1140.71689767 | Eh |
Dispersion correction | -0.010139023 | Eh |