Title: | 24-DB_CONF15_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/244760 |
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 | 1.725689 |
Cl2 | C15 | 1.731626 |
O3 | C7 | 1.428815 |
O3 | C9 | 1.343593 |
O4 | C10 | 1.327320 |
O4 | H25 | 0.969266 |
O5 | C10 | 1.207226 |
C6 | C8 | 1.522823 |
C6 | C7 | 1.519417 |
C6 | H17 | 1.092202 |
C6 | H16 | 1.091601 |
C7 | H19 | 1.089913 |
C7 | H18 | 1.089830 |
C8 | C10 | 1.501875 |
C8 | H21 | 1.095640 |
C8 | H20 | 1.090890 |
C9 | C11 | 1.397423 |
C9 | C12 | 1.392099 |
C11 | C13 | 1.383311 |
C12 | C14 | 1.385115 |
C12 | H22 | 1.080897 |
C13 | C15 | 1.384760 |
C13 | H23 | 1.081208 |
C14 | C15 | 1.383353 |
C14 | H24 | 1.081121 |
CPCM Dielectric | -0.02119744Eh |
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 | -1533.27435945 | Eh |
Nuclear Repulsion | 1249.03614243 | Eh |
Electronic Energy | -2782.31050188 | Eh |
One Electron Energy | -4589.25450100 | Eh |
Two Electron Energy | 1806.94399913 | Eh |
Potential Energy | -3062.63522170 | Eh |
Kinetic Energy | 1529.36086225 | Eh |
Virial Ratio | 2.00255891 | |
Dispersion correction | -0.014132339 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 18.17928 | -17.36296 | 0.81632 |
y | -9.25279 | 8.94604 | -0.30675 |
z | 1.92618 | -1.58218 | 0.34400 |
μ [Debye] | 2.38281 |
Total Energy | -1533.27435945 | Eh |
CPCM Dielectric | -0.02119744 | Eh |
Nuclear Repulsion | 1249.03614243 | Eh |
Dispersion correction | -0.014132339 | Eh |