GENERAL INFO
| Title: | Se_9_P_1_9_F_1_P_1_9_F_1_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488255 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH3F2Se |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | Se2 | 1.680371 |
| Se2 | F3 | 1.680718 |
| Se2 | C4 | 1.908274 |
| C4 | H5 | 1.092247 |
| C4 | H6 | 1.092811 |
| C4 | H7 | 1.093946 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2639.25250535 | Eh |
| Nuclear Repulsion | 327.84496386 | Eh |
| Electronic Energy | -2967.09746921 | Eh |
| One Electron Energy | -4309.42612006 | Eh |
| Two Electron Energy | 1342.32865085 | Eh |
| Potential Energy | -5275.24509488 | Eh |
| Kinetic Energy | 2635.99258953 | Eh |
| Virial Ratio | 2.00123669 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.48572 | 6.09469 | -1.39104 |
| y | 0.85960 | -1.06121 | -0.20161 |
| z | -3.51435 | 3.97491 | 0.46057 |
| μ [Debye] | 3.75959 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2639.25250535 | Eh |
| Dispersion correction | -0.00217106 | Eh |
| Final Single Point Energy | -2639.23523934 | Eh |
| Nuclear Repulsion | 327.84496386 | Eh |
Report data
This HTML file
