GENERAL INFO
| Title: | TMS+_DCM_hess |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330897 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | C3H9Si |
| Calculation type: | Single point |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H5 | 1.092417 |
| C1 | H7 | 1.098746 |
| C1 | H6 | 1.099568 |
| C1 | Si2 | 1.824858 |
| Si2 | C4 | 1.824521 |
| Si2 | C3 | 1.824560 |
| C3 | H8 | 1.097419 |
| C3 | H9 | 1.100500 |
| C3 | H10 | 1.092577 |
| C4 | H12 | 1.092458 |
| C4 | H13 | 1.098243 |
| C4 | H11 | 1.099755 |
Solvation input
| CPCM Dielectric | -0.08091178Eh |
Parameters: |
|
| Epsilon | 9.0800 |
| Refrac | 1.4240 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| Si | 2.5200 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -408.99765288 | Eh |
| Nuclear Repulsion | 166.79656425 | Eh |
| Electronic Energy | -575.79421713 | Eh |
| One Electron Energy | -882.73896587 | Eh |
| Two Electron Energy | 306.94474874 | Eh |
| Potential Energy | -816.30041009 | Eh |
| Kinetic Energy | 407.30275721 | Eh |
| Virial Ratio | 2.00416127 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00339 | 0.00320 | -0.00019 |
| y | -0.01073 | 0.01193 | 0.00120 |
| z | 0.01189 | -0.01454 | -0.00265 |
| μ [Debye] | 0.00740 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -408.99765288 | Eh |
| Final Single Point Energy | -408.9940539 | |
| CPCM Dielectric | -0.08091178 | Eh |
| Nuclear Repulsion | 166.79656425 | Eh |
| Zero point vibrational energy | 0.10792337 | Eh |
| Total enthalpy | -408.8780767 | Eh |
| Final Gibbs free energy | -408.91635475 | Eh |
Report data
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