GENERAL INFO
| Title: | Si_13_P_1_13_F_1_P_1_13_F_1_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488304 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH6FN2Si |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | H7 | 1.011297 |
| N1 | H6 | 1.010208 |
| N1 | Si2 | 1.642991 |
| Si2 | N4 | 1.636886 |
| Si2 | F3 | 1.566286 |
| N4 | C5 | 1.472896 |
| N4 | H8 | 1.012398 |
| C5 | H9 | 1.087086 |
| C5 | H11 | 1.086241 |
| C5 | H10 | 1.087261 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -539.61305940 | Eh |
| Nuclear Repulsion | 244.85356166 | Eh |
| Electronic Energy | -784.46662107 | Eh |
| One Electron Energy | -1220.63149283 | Eh |
| Two Electron Energy | 436.16487177 | Eh |
| Potential Energy | -1078.23438077 | Eh |
| Kinetic Energy | 538.62132136 | Eh |
| Virial Ratio | 2.00184125 | |
| MP2 Energy | -540.10849809 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.39164 | 4.79364 | 0.40200 |
| y | 4.88703 | -3.69677 | 1.19025 |
| z | -1.68140 | 1.08865 | -0.59275 |
| μ [Debye] | 3.53086 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -539.6130594 | Eh |
| Dispersion correction | -0.00601468 | Eh |
| Final Single Point Energy | -540.11451277 | Eh |
| Nuclear Repulsion | 244.85356166 | Eh |
| MP2 Energy | -540.10849809 | Eh |
Report data
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