GENERAL INFO
| Title: | Se_27_P_1_27_O_P_1_27_O_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487998 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | C4H6N2OSe |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | H9 | 1.015795 |
| N1 | H10 | 1.013762 |
| N1 | Se2 | 1.823349 |
| Se2 | N3 | 1.856495 |
| Se2 | O8 | 1.602862 |
| N3 | C4 | 1.373611 |
| N3 | C7 | 1.372410 |
| C4 | H11 | 1.076971 |
| C4 | C5 | 1.365055 |
| C5 | C6 | 1.420523 |
| C5 | H12 | 1.077912 |
| C6 | C7 | 1.364909 |
| C6 | H13 | 1.077736 |
| C7 | H14 | 1.076986 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2740.59405028 | Eh |
| Nuclear Repulsion | 648.97653092 | Eh |
| Electronic Energy | -3389.57058121 | Eh |
| One Electron Energy | -5094.76103710 | Eh |
| Two Electron Energy | 1705.19045590 | Eh |
| Potential Energy | -5478.64936713 | Eh |
| Kinetic Energy | 2738.05531685 | Eh |
| Virial Ratio | 2.00092720 | |
| MP2 Energy | -2741.55199372 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.41786 | 14.91057 | 0.49270 |
| y | -2.01350 | 0.85565 | -1.15785 |
| z | 10.38212 | -10.24750 | 0.13462 |
| μ [Debye] | 3.21664 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2740.59405028 | Eh |
| Dispersion correction | -0.01122086 | Eh |
| Final Single Point Energy | -2741.56321457 | Eh |
| Nuclear Repulsion | 648.97653092 | Eh |
| MP2 Energy | -2741.55199372 | Eh |
Report data
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