Title: | 24-DB_CONF11_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/244764 |
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 | 1.725496 |
Cl2 | C15 | 1.731699 |
O3 | C7 | 1.426848 |
O3 | C9 | 1.339042 |
O4 | C10 | 1.327743 |
O4 | H25 | 0.969444 |
O5 | C10 | 1.207384 |
C6 | C8 | 1.521383 |
C6 | C7 | 1.518092 |
C6 | H16 | 1.092276 |
C6 | H17 | 1.091868 |
C7 | H18 | 1.089960 |
C7 | H19 | 1.089881 |
C8 | C10 | 1.501907 |
C8 | H20 | 1.095403 |
C8 | H21 | 1.092333 |
C9 | C11 | 1.399841 |
C9 | C12 | 1.392231 |
C11 | C13 | 1.382466 |
C12 | C14 | 1.386183 |
C12 | H22 | 1.080249 |
C13 | C15 | 1.385634 |
C13 | H23 | 1.081303 |
C14 | C15 | 1.382247 |
C14 | H24 | 1.081097 |
CPCM Dielectric | -0.02154134Eh |
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 | -1533.27564716 | Eh |
Nuclear Repulsion | 1220.79377112 | Eh |
Electronic Energy | -2754.06941828 | Eh |
One Electron Energy | -4532.67445505 | Eh |
Two Electron Energy | 1778.60503676 | Eh |
Potential Energy | -3062.63231577 | Eh |
Kinetic Energy | 1529.35666861 | Eh |
Virial Ratio | 2.00256250 | |
Dispersion correction | -0.013019062 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 20.84196 | -19.85462 | 0.98734 |
y | 1.24768 | -1.53206 | -0.28438 |
z | 5.63234 | -5.04646 | 0.58588 |
μ [Debye] | 3.00639 |
Total Energy | -1533.27564716 | Eh |
CPCM Dielectric | -0.02154134 | Eh |
Nuclear Repulsion | 1220.79377112 | Eh |
Dispersion correction | -0.013019062 | Eh |