GENERAL INFO
| Title: | triflate_gas_hess |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/292127 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | CF3O3S |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | S2 | 1.461180 |
| S2 | C4 | 1.854743 |
| S2 | O8 | 1.461521 |
| S2 | O3 | 1.461482 |
| C4 | F5 | 1.340432 |
| C4 | F7 | 1.339925 |
| C4 | F6 | 1.339842 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -959.99081983 | Eh |
| Nuclear Repulsion | 553.30476644 | Eh |
| Electronic Energy | -1513.29558628 | Eh |
| One Electron Energy | -2444.96963256 | Eh |
| Two Electron Energy | 931.67404628 | Eh |
| Potential Energy | -1916.04480767 | Eh |
| Kinetic Energy | 956.05398783 | Eh |
| Virial Ratio | 2.00411779 | |
| Dispersion correction | -0.003612181 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.92440 | 5.54366 | 1.61926 |
| y | 0.29450 | -0.41664 | -0.12214 |
| z | 0.04668 | -0.06681 | -0.02013 |
| μ [Debye] | 4.12784 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -959.99081983 | Eh |
| Final Single Point Energy | -959.96413253 | |
| Nuclear Repulsion | 553.30476644 | Eh |
| Zero point vibrational energy | 0.02721738 | Eh |
| Dispersion correction | -0.003612181 | Eh |
| Total enthalpy | -959.92872307 | Eh |
| Final Gibbs free energy | -959.96899152 | Eh |
Report data
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