Title: | 24-DB_CONF22_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/244755 |
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 | 1.725277 |
Cl2 | C15 | 1.731740 |
O3 | C7 | 1.423025 |
O3 | C9 | 1.336781 |
O4 | C10 | 1.327523 |
O4 | H25 | 0.969792 |
O5 | C10 | 1.207635 |
C6 | C8 | 1.532944 |
C6 | C7 | 1.515357 |
C6 | H16 | 1.092586 |
C6 | H17 | 1.091607 |
C7 | H19 | 1.096106 |
C7 | H18 | 1.092934 |
C8 | C10 | 1.503242 |
C8 | H21 | 1.092298 |
C8 | H20 | 1.089070 |
C9 | C11 | 1.399589 |
C9 | C12 | 1.391916 |
C11 | C13 | 1.381360 |
C12 | C14 | 1.387345 |
C12 | H22 | 1.080901 |
C13 | C15 | 1.386826 |
C13 | H23 | 1.081161 |
C14 | C15 | 1.381799 |
C14 | H24 | 1.081045 |
CPCM Dielectric | -0.02274982Eh |
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 | -1533.27800387 | Eh |
Nuclear Repulsion | 1137.48020838 | Eh |
Electronic Energy | -2670.75821224 | Eh |
One Electron Energy | -4366.07943936 | Eh |
Two Electron Energy | 1695.32122712 | Eh |
Potential Energy | -3062.63099429 | Eh |
Kinetic Energy | 1529.35299042 | Eh |
Virial Ratio | 2.00256645 | |
Dispersion correction | -0.010058872 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 24.55298 | -22.73118 | 1.82180 |
y | -7.29405 | 6.83072 | -0.46333 |
z | 6.64687 | -6.31206 | 0.33481 |
μ [Debye] | 4.85325 |
Total Energy | -1533.27800387 | Eh |
CPCM Dielectric | -0.02274982 | Eh |
Nuclear Repulsion | 1137.48020838 | Eh |
Dispersion correction | -0.010058872 | Eh |