GENERAL INFO
| Title: | Se_35_P_1_35_F_P_1_35_F_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488103 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H3F2PSe |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Se1 | F3 | 1.824836 |
| Se1 | H5 | 1.459470 |
| Se1 | F2 | 1.830015 |
| Se1 | P4 | 2.297312 |
| P4 | H6 | 1.412124 |
| P4 | H7 | 1.412069 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2943.00729480 | Eh |
| Nuclear Repulsion | 407.01678310 | Eh |
| Electronic Energy | -3350.02407791 | Eh |
| One Electron Energy | -4907.15193015 | Eh |
| Two Electron Energy | 1557.12785224 | Eh |
| Potential Energy | -5883.81857737 | Eh |
| Kinetic Energy | 2940.81128256 | Eh |
| Virial Ratio | 2.00074674 | |
| MP2 Energy | -2943.64526521 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.89129 | -6.37831 | 0.51298 |
| y | -2.01665 | 1.93652 | -0.08013 |
| z | 2.16936 | -2.12551 | 0.04385 |
| μ [Debye] | 1.32440 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2943.0072948 | Eh |
| Dispersion correction | -0.00621598 | Eh |
| Final Single Point Energy | -2943.65148119 | Eh |
| Nuclear Repulsion | 407.0167831 | Eh |
| MP2 Energy | -2943.64526521 | Eh |
Report data
This HTML file
