GENERAL INFO
| Title: | 6a_D1_Opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485546 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C7H7OS |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( M062X ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C2 | 1.697586 |
| C2 | C3 | 1.420967 |
| C2 | C9 | 1.415356 |
| C3 | H10 | 1.082399 |
| C3 | C4 | 1.367577 |
| C4 | H11 | 1.082259 |
| C4 | C5 | 1.408432 |
| C5 | O6 | 1.333760 |
| C5 | C8 | 1.403219 |
| O6 | C7 | 1.425755 |
| C7 | H12 | 1.085369 |
| C7 | H14 | 1.090651 |
| C7 | H13 | 1.090608 |
| C8 | H15 | 1.080193 |
| C8 | C9 | 1.376241 |
| C9 | H16 | 1.082473 |
Solvation input
| CPCM Dielectric | -0.01225117298710Eh |
Parameters: |
|
| Epsilon | 36.7630 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.1600 |
| C | 2.0400 |
| O | 1.8240 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -744.32056739471091 | Eh |
| Nuclear Repulsion | 471.89815040510894 | Eh |
| Electronic Energy | -1216.20646075239119 | Eh |
| One Electron Energy | -1954.40590169433881 | Eh |
| Two Electron Energy | 738.19944094194773 | Eh |
| Potential Energy | -1486.55464540270304 | Eh |
| Kinetic Energy | 742.23407800799225 | Eh |
| Virial Ratio | 2.00281109349266 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.866108301 | 8.122406896 | -2.743701404 |
| y | -1.112367141 | 0.857591106 | -0.254776035 |
| z | -2.414823034 | 1.763433928 | -0.651389106 |
| μ [Debye] | 7.196977040 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -744.32056739 | Eh |
| Dispersion correction | -0.00039648 | Eh |
| Final Single Point Energy | -744.32211804 | Eh |
| CPCM Dielectric | -0.01225117 | Eh |
| Nuclear Repulsion | 471.89815041 | Eh |
| Zero point vibrational energy | 0.12457034 | Eh |
| <S^2> | 0.768 | (expected value: 0.75) |
| Total enthalpy | -744.18863122 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.00845124 | Eh |
| Rotational entropy | 0.01395916 | Eh |
| Translational entropy | 0.01933958 | Eh |
| Final entropy | 0.04240444 | Eh |
| Final Gibbs free energy | -744.23103566 | Eh |
Report data
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