GENERAL INFO
| Title: | B12F12 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330783 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | B12F12 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F21 | 1.390574 |
| B1 | B4 | 1.789411 |
| B1 | B9 | 1.788513 |
| B1 | B24 | 1.789348 |
| B1 | B6 | 1.789166 |
| B1 | B10 | 1.788588 |
| B2 | B8 | 1.789177 |
| B2 | B3 | 1.788521 |
| B2 | B9 | 1.789815 |
| B2 | F15 | 1.390654 |
| B2 | B24 | 1.789453 |
| B2 | B5 | 1.788145 |
| B3 | B8 | 1.788621 |
| B3 | B4 | 1.790160 |
| B3 | F11 | 1.390737 |
| B3 | B9 | 1.789195 |
| B3 | B7 | 1.789213 |
| B4 | F13 | 1.390866 |
| B4 | B9 | 1.789744 |
| B4 | B7 | 1.788838 |
| B4 | B6 | 1.788181 |
| B5 | B8 | 1.789407 |
| B5 | B23 | 1.789748 |
| B5 | F18 | 1.390859 |
| B5 | B10 | 1.790173 |
| B5 | B24 | 1.788868 |
| B6 | B23 | 1.789793 |
| B6 | B7 | 1.789476 |
| B6 | F22 | 1.390652 |
| B6 | B10 | 1.788490 |
| B7 | B8 | 1.789372 |
| B7 | B23 | 1.789029 |
| B7 | F12 | 1.390655 |
| B8 | B23 | 1.788514 |
| B8 | F16 | 1.390565 |
| B9 | F14 | 1.390813 |
| B9 | B24 | 1.789036 |
| B10 | B23 | 1.789229 |
| B10 | F17 | 1.390728 |
| B10 | B24 | 1.789207 |
| F19 | B23 | 1.390806 |
| F20 | B24 | 1.390651 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1498.12524805 | Eh |
| Nuclear Repulsion | 2187.35227343 | Eh |
| Electronic Energy | -3685.47752148 | Eh |
| One Electron Energy | -6482.05528311 | Eh |
| Two Electron Energy | 2796.57776163 | Eh |
| Potential Energy | -2991.03727395 | Eh |
| Kinetic Energy | 1492.91202590 | Eh |
| Virial Ratio | 2.00349198 | |
| Dispersion correction | -0.095928508 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00009 | -0.00028 | -0.00019 |
| y | -0.00004 | 0.00011 | 0.00007 |
| z | -0.00002 | 0.00006 | 0.00005 |
| μ [Debye] | 0.00053 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1498.12524805 | Eh |
| Final Single Point Energy | -1498.22126676 | |
| Nuclear Repulsion | 2187.35227343 | Eh |
| Zero point vibrational energy | 0.09258145 | Eh |
| Dispersion correction | -0.095928508 | Eh |
| Total enthalpy | -1498.10763301 | Eh |
| Final Gibbs free energy | -1498.17379978 | Eh |
Report data
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