Title: | /Orca EtOH |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/217000 |
Program: | Orca 4.2.1 - RELEASE |
Author: | von Wolff, Niklas |
Formula: | C2H6O |
Calculation type: | Single point |
Method: | RKS |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | C4 | 1.502596 |
C1 | O8 | 1.411573 |
C1 | H3 | 1.108653 |
C1 | H2 | 1.108652 |
C4 | H5 | 1.099555 |
C4 | H6 | 1.099555 |
C4 | H7 | 1.098359 |
O8 | H9 | 0.964323 |
CPCM Dielectric | -0.00469230Eh |
Parameters: |
|
Epsilon | 7.4257 |
Refrac | 1.3300 |
Epsilon function type | CPCM |
Radii (Å): |
|
C | 1.8500 |
H | 1.2000 |
O | 2.2940 |
Value | Units | |
---|---|---|
Total Energy | -155.03371685 | Eh |
Nuclear Repulsion | 81.99854118 | Eh |
Electronic Energy | -237.03225803 | Eh |
One Electron Energy | -372.20327350 | Eh |
Two Electron Energy | 135.17101547 | Eh |
Potential Energy | -309.56359505 | Eh |
Kinetic Energy | 154.52987820 | Eh |
Virial Ratio | 2.00326046 |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -0.00000 | -0.00002 | -0.00002 |
y | -0.53557 | 1.16196 | 0.62639 |
z | 2.81415 | -2.42322 | 0.39093 |
μ [Debye] | 1.87678 |
Total Energy | -155.03371685 | Eh |
CPCM Dielectric | -0.0046923 | Eh |
Nuclear Repulsion | 81.99854118 | Eh |