GENERAL INFO
| Title: | Se_13_P_1_13_O_P_1_13_O_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487818 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH6N2OSe |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | H6 | 1.013622 |
| N1 | Se2 | 1.830547 |
| N1 | H7 | 1.014949 |
| Se2 | O5 | 1.610316 |
| Se2 | N3 | 1.846475 |
| N3 | H8 | 1.014680 |
| N3 | C4 | 1.454720 |
| C4 | H10 | 1.090110 |
| C4 | H11 | 1.089550 |
| C4 | H9 | 1.092483 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2626.61326718 | Eh |
| Nuclear Repulsion | 411.05008023 | Eh |
| Electronic Energy | -3037.66334741 | Eh |
| One Electron Energy | -4468.43101147 | Eh |
| Two Electron Energy | 1430.76766406 | Eh |
| Potential Energy | -5250.97405614 | Eh |
| Kinetic Energy | 2624.36078896 | Eh |
| Virial Ratio | 2.00085830 | |
| MP2 Energy | -2627.33670835 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.25919 | 6.78342 | -0.47577 |
| y | -5.97872 | 6.71735 | 0.73863 |
| z | 10.58644 | -9.34180 | 1.24464 |
| μ [Debye] | 3.87244 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2626.61326718 | Eh |
| Dispersion correction | -0.00688431 | Eh |
| Final Single Point Energy | -2627.34359266 | Eh |
| Nuclear Repulsion | 411.05008023 | Eh |
| MP2 Energy | -2627.33670835 | Eh |
Report data
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