Title: | /fia frq_Fbh3_-1_1 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4570 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Martins, Frederico |
Formula: | H3BF |
Calculation type: | Single point Minimum |
Method: | DFT ( BP86 ) |
Multiplicity | 1 |
Charge | -1 |
Atom1 | Atom2 | Distance |
---|---|---|
B1 | F2 | 1.471233 |
B1 | H3 | 1.245992 |
B1 | H4 | 1.245822 |
B1 | H5 | 1.245520 |
CPCM Dielectric | -0.09068523Eh |
Parameters: |
|
Epsilon | 9.0800 |
Refrac | 1.4240 |
Epsilon function type | CPCM |
Radii (Å): |
|
B | 2.3040 |
F | 1.7640 |
H | 1.3200 |
Value | Units | |
---|---|---|
Total Energy | -126.70088468 | Eh |
Nuclear Repulsion | 29.75610247 | Eh |
Electronic Energy | -156.45698715 | Eh |
One Electron Energy | -238.22808415 | Eh |
Two Electron Energy | 81.77109700 | Eh |
Potential Energy | -252.83780758 | Eh |
Kinetic Energy | 126.13692289 | Eh |
Virial Ratio | 2.00447103 |
-1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -2.28033 | 2.92965 | 0.64932 |
y | -1.85052 | 2.37720 | 0.52668 |
z | 1.84890 | -2.37467 | -0.52578 |
μ [Debye] | 2.51041 |
Total Energy | -126.70088468 | Eh |
CPCM Dielectric | -0.09068523 | Eh |
Nuclear Repulsion | 29.75610247 | Eh |
Zero point vibrational energy | 0.0289391 | Eh |