GENERAL INFO
| Title: | Se_19_P_1_19_F_P_1_19_F_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487887 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | C2H8F2N2Se |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | H9 | 1.011633 |
| N1 | H8 | 1.011995 |
| N1 | Se2 | 1.799220 |
| Se2 | F3 | 1.812549 |
| Se2 | N5 | 1.825423 |
| Se2 | F4 | 1.826218 |
| N5 | H10 | 1.014013 |
| N5 | C6 | 1.460636 |
| C6 | H11 | 1.097563 |
| C6 | C7 | 1.519462 |
| C6 | H12 | 1.086671 |
| C7 | H13 | 1.089757 |
| C7 | H14 | 1.089210 |
| C7 | H15 | 1.091635 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2790.12998253 | Eh |
| Nuclear Repulsion | 658.02655007 | Eh |
| Electronic Energy | -3448.15653261 | Eh |
| One Electron Energy | -5188.77722236 | Eh |
| Two Electron Energy | 1740.62068975 | Eh |
| Potential Energy | -5577.71429552 | Eh |
| Kinetic Energy | 2787.58431299 | Eh |
| Virial Ratio | 2.00091322 | |
| MP2 Energy | -2791.09251454 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.50292 | 19.66128 | -0.84164 |
| y | 7.54533 | -7.25511 | 0.29022 |
| z | 2.13070 | -1.89998 | 0.23072 |
| μ [Debye] | 2.33766 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2790.12998253 | Eh |
| Dispersion correction | -0.0088052 | Eh |
| Final Single Point Energy | -2791.10131974 | Eh |
| Nuclear Repulsion | 658.02655007 | Eh |
| MP2 Energy | -2791.09251454 | Eh |
Report data
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