GENERAL INFO
| Title: | Se_1_P_1_1_F_1_P_1_1_F_1_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487896 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H2FSe |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Se1 | F2 | 1.690313 |
| Se1 | H3 | 1.471721 |
| Se1 | H4 | 1.471757 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2501.32641501 | Eh |
| Nuclear Repulsion | 124.50868312 | Eh |
| Electronic Energy | -2625.83509813 | Eh |
| One Electron Energy | -3717.46712496 | Eh |
| Two Electron Energy | 1091.63202683 | Eh |
| Potential Energy | -5000.81634906 | Eh |
| Kinetic Energy | 2499.48993405 | Eh |
| Virial Ratio | 2.00073474 | |
| MP2 Energy | -2501.72842216 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00944 | -1.26477 | -1.25533 |
| y | 0.01323 | 0.14171 | 0.15494 |
| z | -2.32939 | 2.26290 | -0.06650 |
| μ [Debye] | 3.21946 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2501.32641501 | Eh |
| Dispersion correction | -0.00129632 | Eh |
| Final Single Point Energy | -2501.72971848 | Eh |
| Nuclear Repulsion | 124.50868312 | Eh |
| MP2 Energy | -2501.72842216 | Eh |
Report data
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