Title: | /hia frq_Hbbr3_-1_1 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4524 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Martins, Frederico |
Formula: | HBBr3 |
Calculation type: | Single point Minimum |
Method: | DFT ( BP86 ) |
Multiplicity | 1 |
Charge | -1 |
Atom1 | Atom2 | Distance |
---|---|---|
B1 | Br3 | 2.057898 |
B1 | Br2 | 2.057211 |
B1 | Br4 | 2.055443 |
B1 | H5 | 1.197595 |
CPCM Dielectric | -0.06933004Eh |
Parameters: |
|
Epsilon | 9.0800 |
Refrac | 1.4240 |
Epsilon function type | CPCM |
Radii (Å): |
|
B | 2.3040 |
Br | 2.2200 |
H | 1.3200 |
Value | Units | |
---|---|---|
Total Energy | -7749.01748489 | Eh |
Nuclear Repulsion | 735.79663079 | Eh |
Electronic Energy | -8484.81411568 | Eh |
One Electron Energy | -12271.55712790 | Eh |
Two Electron Energy | 3786.74301222 | Eh |
Potential Energy | -15484.56835360 | Eh |
Kinetic Energy | 7735.55086871 | Eh |
Virial Ratio | 2.00174087 |
-1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -0.86135 | 0.88275 | 0.02140 |
y | 1.31079 | -1.34903 | -0.03824 |
z | 1.62391 | -1.67500 | -0.05109 |
μ [Debye] | 0.17109 |
Total Energy | -7749.01748489 | Eh |
CPCM Dielectric | -0.06933004 | Eh |
Nuclear Repulsion | 735.79663079 | Eh |
Zero point vibrational energy | 0.01432552 | Eh |