GENERAL INFO
| Title: | Se_9_P_1_9_F_P_1_9_F_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488259 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH3F3Se |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | Se2 | 1.797374 |
| Se2 | F4 | 1.796919 |
| Se2 | F3 | 1.712813 |
| Se2 | C5 | 1.932297 |
| C5 | H7 | 1.086601 |
| C5 | H6 | 1.090808 |
| C5 | H8 | 1.086430 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2739.61221854 | Eh |
| Nuclear Repulsion | 456.21517743 | Eh |
| Electronic Energy | -3195.82739597 | Eh |
| One Electron Energy | -4722.18030119 | Eh |
| Two Electron Energy | 1526.35290522 | Eh |
| Potential Energy | -5476.90269287 | Eh |
| Kinetic Energy | 2737.29047434 | Eh |
| Virial Ratio | 2.00084819 | |
| MP2 Energy | -2740.39014934 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.79574 | 6.72700 | -1.06874 |
| y | 0.56420 | -0.37366 | 0.19055 |
| z | 3.15591 | -3.56001 | -0.40410 |
| μ [Debye] | 2.94433 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2739.61221854 | Eh |
| Dispersion correction | -0.00436218 | Eh |
| Final Single Point Energy | -2740.39451152 | Eh |
| Nuclear Repulsion | 456.21517743 | Eh |
| MP2 Energy | -2740.39014934 | Eh |
Report data
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