GENERAL INFO
| Title: | Se_12_P_1_12_F_1_P_1_12_F_1_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487799 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H4FN2Se |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | Se2 | 1.736175 |
| N1 | H5 | 1.015138 |
| N1 | H6 | 1.015997 |
| Se2 | N4 | 1.737342 |
| Se2 | F3 | 1.717271 |
| N4 | H7 | 1.015262 |
| N4 | H8 | 1.016094 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2611.47080553 | Eh |
| Nuclear Repulsion | 330.64040843 | Eh |
| Electronic Energy | -2942.11121396 | Eh |
| One Electron Energy | -4275.64885527 | Eh |
| Two Electron Energy | 1333.53764130 | Eh |
| Potential Energy | -5219.82406915 | Eh |
| Kinetic Energy | 2608.35326362 | Eh |
| Virial Ratio | 2.00119521 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.96794 | 0.89480 | -0.07314 |
| y | -6.20199 | 5.23675 | -0.96524 |
| z | -3.12599 | 3.05331 | -0.07267 |
| μ [Debye] | 2.46740 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2611.47080553 | Eh |
| Dispersion correction | -0.00280857 | Eh |
| Final Single Point Energy | -2611.4512033 | Eh |
| Nuclear Repulsion | 330.64040843 | Eh |
Report data
This HTML file
