GENERAL INFO
| Title: | Se_12_P_1_12_F_P_1_12_F_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487803 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H4F2N2Se |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | Se2 | 1.799230 |
| N1 | H6 | 1.012278 |
| N1 | H7 | 1.012152 |
| Se2 | F3 | 1.814474 |
| Se2 | N5 | 1.814263 |
| Se2 | F4 | 1.816453 |
| N5 | H8 | 1.010976 |
| N5 | H9 | 1.011249 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2711.76908532 | Eh |
| Nuclear Repulsion | 456.69276168 | Eh |
| Electronic Energy | -3168.46184700 | Eh |
| One Electron Energy | -4682.55914563 | Eh |
| Two Electron Energy | 1514.09729862 | Eh |
| Potential Energy | -5421.20096157 | Eh |
| Kinetic Energy | 2709.43187625 | Eh |
| Virial Ratio | 2.00086262 | |
| MP2 Energy | -2712.5488239 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.56341 | -2.90685 | 0.65656 |
| y | -6.15225 | 5.95304 | -0.19921 |
| z | 0.14241 | -0.24157 | -0.09916 |
| μ [Debye] | 1.76209 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2711.76908532 | Eh |
| Dispersion correction | -0.00522375 | Eh |
| Final Single Point Energy | -2712.55404765 | Eh |
| Nuclear Repulsion | 456.69276168 | Eh |
| MP2 Energy | -2712.5488239 | Eh |
Report data
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