GENERAL INFO
| Title: | opt_freq_neutral_3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427808 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Renningholtz, Tim |
| Formula: | C6H12O2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wb97m-d4rev ) |
| Calculation type: | Single point |
| Method: | DFT ( wb97m-d4rev ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H10 | 1.091202 |
| C1 | H11 | 1.090861 |
| C1 | C2 | 1.528879 |
| C1 | H9 | 1.091101 |
| C2 | C3 | 1.528237 |
| C2 | C4 | 1.528522 |
| C2 | C5 | 1.548371 |
| C3 | H13 | 1.091131 |
| C3 | H12 | 1.090969 |
| C3 | H14 | 1.089857 |
| C4 | H17 | 1.091059 |
| C4 | H16 | 1.090875 |
| C4 | H15 | 1.090741 |
| C5 | H18 | 1.089106 |
| C5 | C6 | 1.498704 |
| C5 | H19 | 1.088558 |
| C6 | O7 | 1.343836 |
| C6 | O8 | 1.214595 |
| O7 | H20 | 0.971268 |
Solvation input
| CPCM Dielectric | -0.01879878856957Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 1.8500 |
| O | 1.5200 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -386.57882611157316 | Eh |
| Nuclear Repulsion | 407.16631588693565 | Eh |
| Electronic Energy | -793.73426956355127 | Eh |
| One Electron Energy | -1331.13206412696695 | Eh |
| Two Electron Energy | 537.39779456341569 | Eh |
| Potential Energy | -771.79594435595482 | Eh |
| Kinetic Energy | 385.21711824438171 | Eh |
| Virial Ratio | 2.00353491006162 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.133696633 | 10.448679178 | -0.685017455 |
| y | -0.036833324 | -0.179210600 | -0.216043924 |
| z | 1.382647119 | -2.150824150 | -0.768177031 |
| μ [Debye] | 2.673144852 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -386.57882611 | Eh |
| Dispersion correction | -0.02105076 | Eh |
| Final Single Point Energy | -386.60039564 | Eh |
| CPCM Dielectric | -0.01879879 | Eh |
| Nuclear Repulsion | 407.16631589 | Eh |
| Zero point vibrational energy | 0.17468982 | Eh |
| Total enthalpy | -386.41532094 | Eh |
| Final Gibbs free energy | -386.4589877 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H10 | 1.091202 |
| C1 | H11 | 1.090861 |
| C1 | C2 | 1.528879 |
| C1 | H9 | 1.091101 |
| C2 | C3 | 1.528237 |
| C2 | C4 | 1.528522 |
| C2 | C5 | 1.548371 |
| C3 | H13 | 1.091131 |
| C3 | H12 | 1.090969 |
| C3 | H14 | 1.089857 |
| C4 | H17 | 1.091059 |
| C4 | H16 | 1.090875 |
| C4 | H15 | 1.090741 |
| C5 | H18 | 1.089106 |
| C5 | C6 | 1.498704 |
| C5 | H19 | 1.088558 |
| C6 | O7 | 1.343836 |
| C6 | O8 | 1.214595 |
| O7 | H20 | 0.971268 |
Solvation input
| CPCM Dielectric | -0.02211815481131Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -386.60547290952485 | Eh |
| Nuclear Repulsion | 407.09804238598548 | Eh |
| Electronic Energy | -793.68939620519131 | Eh |
| One Electron Energy | -1331.02193994787353 | Eh |
| Two Electron Energy | 537.33254374268222 | Eh |
| Potential Energy | -771.74764919254767 | Eh |
| Kinetic Energy | 385.14217628302288 | Eh |
| Virial Ratio | 2.00379936739368 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.133696633 | 10.470040918 | -0.663655716 |
| y | -0.036833324 | -0.179615214 | -0.216448538 |
| z | 1.382647119 | -2.196815866 | -0.814168747 |
| μ [Debye] | 2.725963857 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -386.60547291 | Eh |
| Dispersion correction | -0.02105076 | Eh |
| Final Single Point Energy | -386.62652367 | Eh |
| CPCM Dielectric | -0.02211815 | Eh |
| Nuclear Repulsion | 407.09804239 | Eh |
Report data
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