Title: | /fia frq_bbr3 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4589 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Martins, Frederico |
Formula: | BBr3 |
Calculation type: | Single point Minimum |
Method: | DFT ( BP86 ) |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
B1 | Br4 | 1.914033 |
B1 | Br2 | 1.912461 |
B1 | Br3 | 1.911583 |
CPCM Dielectric | -0.00090663Eh |
Parameters: |
|
Epsilon | 9.0800 |
Refrac | 1.4240 |
Epsilon function type | CPCM |
Radii (Å): |
|
B | 2.3040 |
Br | 2.2200 |
Value | Units | |
---|---|---|
Total Energy | -7748.25296179 | Eh |
Nuclear Repulsion | 732.26966510 | Eh |
Electronic Energy | -8480.52262689 | Eh |
One Electron Energy | -12240.28299888 | Eh |
Two Electron Energy | 3759.76037199 | Eh |
Potential Energy | -15483.04345391 | Eh |
Kinetic Energy | 7734.79049212 | Eh |
Virial Ratio | 2.00174051 |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 0.00066 | 0.00472 | 0.00538 |
y | 0.00007 | -0.00068 | -0.00060 |
z | 0.00055 | 0.00320 | 0.00375 |
μ [Debye] | 0.01675 |
Total Energy | -7748.25296179 | Eh |
CPCM Dielectric | -0.00090663 | Eh |
Nuclear Repulsion | 732.2696651 | Eh |
Zero point vibrational energy | 0.00565081 | Eh |