GENERAL INFO
| Title: | Se_19_P_1_19_F_1_P_1_19_F_1_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487884 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | C2H8FN2Se |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | Se2 | 1.745191 |
| N1 | H7 | 1.014769 |
| N1 | H8 | 1.015439 |
| Se2 | F3 | 1.726864 |
| Se2 | N4 | 1.730048 |
| N4 | H9 | 1.016506 |
| N4 | C5 | 1.477103 |
| C5 | H10 | 1.091612 |
| C5 | C6 | 1.515919 |
| C5 | H11 | 1.090419 |
| C6 | H12 | 1.088483 |
| C6 | H14 | 1.088618 |
| C6 | H13 | 1.090212 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2690.18610165 | Eh |
| Nuclear Repulsion | 515.90732625 | Eh |
| Electronic Energy | -3206.09342789 | Eh |
| One Electron Energy | -4748.64401622 | Eh |
| Two Electron Energy | 1542.55058832 | Eh |
| Potential Energy | -5377.96154602 | Eh |
| Kinetic Energy | 2687.77544437 | Eh |
| Virial Ratio | 2.00089690 | |
| MP2 Energy | -2690.99510718 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.55066 | 20.30654 | -0.24412 |
| y | -0.88492 | 0.24666 | -0.63826 |
| z | 9.82403 | -9.24118 | 0.58286 |
| μ [Debye] | 2.28294 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2690.18610165 | Eh |
| Dispersion correction | -0.00808439 | Eh |
| Final Single Point Energy | -2691.00319157 | Eh |
| Nuclear Repulsion | 515.90732625 | Eh |
| MP2 Energy | -2690.99510718 | Eh |
Report data
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