GENERAL INFO
| Title: | Se_35_P_1_35_O_P_1_35_O_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488105 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H3OPSe |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Se1 | H4 | 1.497143 |
| Se1 | O3 | 1.626942 |
| Se1 | P2 | 2.361660 |
| P2 | H6 | 1.418201 |
| P2 | H5 | 1.413431 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2818.19127128 | Eh |
| Nuclear Repulsion | 266.19366806 | Eh |
| Electronic Energy | -3084.38493934 | Eh |
| One Electron Energy | -4450.04473804 | Eh |
| Two Electron Energy | 1365.65979870 | Eh |
| Potential Energy | -5633.82681343 | Eh |
| Kinetic Energy | 2815.63554215 | Eh |
| Virial Ratio | 2.00090769 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.97696 | 6.15760 | -0.81936 |
| y | -1.25461 | 2.61156 | 1.35696 |
| z | 3.46203 | -3.26179 | 0.20024 |
| μ [Debye] | 4.06114 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2818.19127128 | Eh |
| Dispersion correction | -0.00232676 | Eh |
| Final Single Point Energy | -2818.18297241 | Eh |
| Nuclear Repulsion | 266.19366806 | Eh |
Report data
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