GENERAL INFO
| Title: | Se_1_P_1_1_F_P_1_1_F_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487898 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H2F2Se |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Se1 | H5 | 1.459823 |
| Se1 | F3 | 1.817288 |
| Se1 | F2 | 1.817194 |
| Se1 | H4 | 1.457451 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2600.91664905 | Eh |
| Nuclear Repulsion | 223.37752989 | Eh |
| Electronic Energy | -2824.29417894 | Eh |
| One Electron Energy | -4067.69501399 | Eh |
| Two Electron Energy | 1243.40083505 | Eh |
| Potential Energy | -5199.08066163 | Eh |
| Kinetic Energy | 2598.16401257 | Eh |
| Virial Ratio | 2.00105945 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.93981 | 0.82194 | -0.11788 |
| y | -2.01472 | 1.75944 | -0.25528 |
| z | 0.25761 | -0.24032 | 0.01729 |
| μ [Debye] | 0.71606 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2600.91664905 | Eh |
| Dispersion correction | -0.00114478 | Eh |
| Final Single Point Energy | -2600.89664551 | Eh |
| Nuclear Repulsion | 223.37752989 | Eh |
Report data
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