GENERAL INFO
| Title: | TMSF_DCM_hess |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330891 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | C3H9FSi |
| Calculation type: | Single point Minimum |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H8 | 1.096278 |
| C1 | H7 | 1.095780 |
| C1 | H6 | 1.095791 |
| C1 | Si2 | 1.864390 |
| Si2 | F4 | 1.636448 |
| Si2 | C3 | 1.864504 |
| Si2 | C5 | 1.864380 |
| C3 | H9 | 1.096298 |
| C3 | H11 | 1.095790 |
| C3 | H10 | 1.095774 |
| C5 | H14 | 1.095776 |
| C5 | H13 | 1.096261 |
| C5 | H12 | 1.095755 |
Solvation input
| CPCM Dielectric | -0.00520514Eh |
Parameters: |
|
| Epsilon | 9.0800 |
| Refrac | 1.4240 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| Si | 2.5200 |
| F | 1.7640 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -509.12922982 | Eh |
| Nuclear Repulsion | 249.95716867 | Eh |
| Electronic Energy | -759.08639849 | Eh |
| One Electron Energy | -1197.92851193 | Eh |
| Two Electron Energy | 438.84211344 | Eh |
| Potential Energy | -1016.28106577 | Eh |
| Kinetic Energy | 507.15183595 | Eh |
| Virial Ratio | 2.00389902 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.46973 | -0.40922 | 0.06051 |
| y | 0.02883 | -0.02471 | 0.00412 |
| z | 7.45956 | -6.50728 | 0.95228 |
| μ [Debye] | 2.42541 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -509.12922982 | Eh |
| Final Single Point Energy | -509.12522033 | |
| CPCM Dielectric | -0.00520514 | Eh |
| Nuclear Repulsion | 249.95716867 | Eh |
| Zero point vibrational energy | 0.1120256 | Eh |
| Total enthalpy | -509.00379004 | Eh |
| Final Gibbs free energy | -509.04502025 | Eh |
Report data
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