GENERAL INFO
| Title: | /fia Fbch33_-1_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4557 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C3H9BF |
| Calculation type: | Geometry optimization |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | C2 | 1.640235 |
| B1 | C6 | 1.640069 |
| B1 | C10 | 1.639910 |
| B1 | F14 | 1.516533 |
| C2 | H3 | 1.106738 |
| C2 | H4 | 1.106682 |
| C2 | H5 | 1.106008 |
| C6 | H7 | 1.106775 |
| C6 | H8 | 1.106726 |
| C6 | H9 | 1.105784 |
| C10 | H12 | 1.106806 |
| C10 | H11 | 1.106760 |
| C10 | H13 | 1.105966 |
Solvation input
| CPCM Dielectric | -0.07507477Eh |
Parameters: |
|
| Epsilon | 9.0800 |
| Refrac | 1.4240 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| B | 2.3040 |
| C | 2.0400 |
| H | 1.3200 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -244.66310757 | Eh |
| Nuclear Repulsion | 186.03127300 | Eh |
| Electronic Energy | -430.69438057 | Eh |
| One Electron Energy | -710.81166886 | Eh |
| Two Electron Energy | 280.11728829 | Eh |
| Potential Energy | -489.04952310 | Eh |
| Kinetic Energy | 244.38641553 | Eh |
| Virial Ratio | 2.00113219 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.70715 | 1.56877 | -0.13839 |
| y | 6.15277 | -5.65575 | 0.49702 |
| z | -2.98436 | 2.74176 | -0.24260 |
| μ [Debye] | 1.44912 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -244.66310757 | Eh |
| CPCM Dielectric | -0.07507477 | Eh |
| Nuclear Repulsion | 186.031273 | Eh |
Report data
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