GENERAL INFO
| Title: | Si_13_P_1_13_F_1_P_1_13_F_1_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488303 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH6FN2Si |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | H7 | 1.011297 |
| N1 | H6 | 1.010208 |
| N1 | Si2 | 1.642990 |
| Si2 | N4 | 1.636887 |
| Si2 | F3 | 1.566286 |
| N4 | C5 | 1.472896 |
| N4 | H8 | 1.012398 |
| C5 | H9 | 1.087085 |
| C5 | H11 | 1.086241 |
| C5 | H10 | 1.087261 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -539.53163434 | Eh |
| Nuclear Repulsion | 244.81556800 | Eh |
| Electronic Energy | -784.34720234 | Eh |
| One Electron Energy | -1220.02284015 | Eh |
| Two Electron Energy | 435.67563781 | Eh |
| Potential Energy | -1076.60279124 | Eh |
| Kinetic Energy | 537.07115690 | Eh |
| Virial Ratio | 2.00458129 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.39164 | 4.84870 | 0.45705 |
| y | 4.88703 | -3.68354 | 1.20348 |
| z | -1.68140 | 1.07745 | -0.60395 |
| μ [Debye] | 3.61439 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -539.53163434 | Eh |
| Dispersion correction | -0.0041917 | Eh |
| Final Single Point Energy | -539.52041564 | Eh |
| Nuclear Repulsion | 244.815568 | Eh |
Report data
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