GENERAL INFO
| Title: | Se_12_P_1_12_F_P_1_12_F_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487802 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H4F2N2Se |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | Se2 | 1.799230 |
| N1 | H6 | 1.012278 |
| N1 | H7 | 1.012152 |
| Se2 | F3 | 1.814474 |
| Se2 | N5 | 1.814263 |
| Se2 | F4 | 1.816453 |
| N5 | H8 | 1.010976 |
| N5 | H9 | 1.011249 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2711.41548925 | Eh |
| Nuclear Repulsion | 456.70540148 | Eh |
| Electronic Energy | -3168.12089073 | Eh |
| One Electron Energy | -4682.75951422 | Eh |
| Two Electron Energy | 1514.63862350 | Eh |
| Potential Energy | -5419.17990818 | Eh |
| Kinetic Energy | 2707.76441894 | Eh |
| Virial Ratio | 2.00134837 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.56341 | -2.84137 | 0.72204 |
| y | -6.15225 | 5.96847 | -0.18378 |
| z | 0.14241 | -0.25737 | -0.11496 |
| μ [Debye] | 1.91621 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2711.41548925 | Eh |
| Dispersion correction | -0.00344676 | Eh |
| Final Single Point Energy | -2711.38277055 | Eh |
| Nuclear Repulsion | 456.70540148 | Eh |
Report data
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