GENERAL INFO
| Title: | Se_9_R_1_9_R_1_9_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488265 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH3FSe |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | Se2 | 1.639275 |
| Se2 | C3 | 1.816384 |
| C3 | H4 | 1.104072 |
| C3 | H6 | 1.126722 |
| C3 | H5 | 1.149460 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2539.28812643 | Eh |
| Nuclear Repulsion | 204.65338042 | Eh |
| Electronic Energy | -2743.94150684 | Eh |
| One Electron Energy | -3911.60927557 | Eh |
| Two Electron Energy | 1167.66776873 | Eh |
| Potential Energy | -5076.54537784 | Eh |
| Kinetic Energy | 2537.25725141 | Eh |
| Virial Ratio | 2.00080042 | |
| MP2 Energy | -2539.77179534 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.11687 | 4.93165 | -2.18522 |
| y | -3.56502 | 3.68106 | 0.11604 |
| z | -2.03576 | 2.20241 | 0.16665 |
| μ [Debye] | 5.57832 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2539.28812643 | Eh |
| Dispersion correction | -0.0028535 | Eh |
| Final Single Point Energy | -2539.77464884 | Eh |
| Nuclear Repulsion | 204.65338042 | Eh |
| MP2 Energy | -2539.77179534 | Eh |
Report data
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