GENERAL INFO
| Title: | Se_28_P_1_28_O_P_1_28_O_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488010 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | C4H4F2N2OSe |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | N2 | 1.379183 |
| N2 | F3 | 1.362711 |
| N2 | Se4 | 1.990323 |
| Se4 | N5 | 1.820443 |
| Se4 | O10 | 1.593558 |
| N5 | C6 | 1.377843 |
| N5 | C9 | 1.381167 |
| C6 | H11 | 1.076483 |
| C6 | C7 | 1.360260 |
| C7 | C8 | 1.424203 |
| C7 | H12 | 1.077578 |
| C8 | C9 | 1.359597 |
| C8 | H13 | 1.077584 |
| C9 | H14 | 1.077679 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2938.61395932 | Eh |
| Nuclear Repulsion | 912.85045632 | Eh |
| Electronic Energy | -3851.46441565 | Eh |
| One Electron Energy | -5897.38575337 | Eh |
| Two Electron Energy | 2045.92133772 | Eh |
| Potential Energy | -5874.39996600 | Eh |
| Kinetic Energy | 2935.78600668 | Eh |
| Virial Ratio | 2.00096327 | |
| MP2 Energy | -2939.83411368 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.24921 | 16.56998 | -0.67923 |
| y | -2.45423 | 1.73557 | -0.71866 |
| z | -10.29159 | 10.90481 | 0.61322 |
| μ [Debye] | 2.95752 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2938.61395932 | Eh |
| Dispersion correction | -0.01176739 | Eh |
| Final Single Point Energy | -2939.84588107 | Eh |
| Nuclear Repulsion | 912.85045632 | Eh |
| MP2 Energy | -2939.83411368 | Eh |
Report data
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