GENERAL INFO
| Title: | Se_36_P_1_36_F_P_1_36_F_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488114 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H4F2P2Se |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | H6 | 1.413195 |
| P1 | H7 | 1.414112 |
| Se2 | F3 | 1.750230 |
| Se2 | F4 | 1.828507 |
| Se2 | P5 | 2.303056 |
| P5 | H9 | 1.407792 |
| P5 | H8 | 1.413751 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3284.00236939 | Eh |
| Nuclear Repulsion | 621.63439569 | Eh |
| Electronic Energy | -3905.63676508 | Eh |
| One Electron Energy | -5807.10827893 | Eh |
| Two Electron Energy | 1901.47151384 | Eh |
| Potential Energy | -6564.15561380 | Eh |
| Kinetic Energy | 3280.15324440 | Eh |
| Virial Ratio | 2.00117346 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.04986 | 1.84080 | -0.20906 |
| y | -9.29671 | 8.49720 | -0.79950 |
| z | 2.00123 | -2.14607 | -0.14484 |
| μ [Debye] | 2.13252 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3284.00236939 | Eh |
| Dispersion correction | -0.00469185 | Eh |
| Final Single Point Energy | -3283.98756223 | Eh |
| Nuclear Repulsion | 621.63439569 | Eh |
Report data
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