Title: | /Orca H2 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216998 |
Program: | Orca 4.2.1 - RELEASE |
Author: | von Wolff, Niklas |
Formula: | H2 |
Calculation type: | Single point |
Method: | RKS |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|
CPCM Dielectric | -0.00044501Eh |
Parameters: |
|
Epsilon | 7.4257 |
Refrac | 1.3300 |
Epsilon function type | CPCM |
Radii (Å): |
|
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1.16091378 | Eh |
Nuclear Repulsion | 0.70122663 | Eh |
Electronic Energy | -1.86214041 | Eh |
One Electron Energy | -2.48414493 | Eh |
Two Electron Energy | 0.62200452 | Eh |
Potential Energy | -2.28553803 | Eh |
Kinetic Energy | 1.12462425 | Eh |
Virial Ratio | 2.03226814 |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -0.00000 | -0.00000 | -0.00000 |
y | -0.00000 | -0.00000 | -0.00000 |
z | 0.00000 | -0.00000 | -0.00000 |
μ [Debye] | 0.00000 |
Total Energy | -1.16091378 | Eh |
CPCM Dielectric | -0.00044501 | Eh |
Nuclear Repulsion | 0.70122663 | Eh |