GENERAL INFO
| Title: | opt_freq_anion_5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427746 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Renningholtz, Tim |
| Formula: | C6H11O2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wb97m-d4rev ) |
| Calculation type: | Single point |
| Method: | DFT ( wb97m-d4rev ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H11 | 1.089755 |
| C1 | H9 | 1.093024 |
| C1 | H10 | 1.092357 |
| C1 | C2 | 1.524638 |
| C2 | H13 | 1.092473 |
| C2 | H12 | 1.097437 |
| C2 | C3 | 1.526445 |
| C3 | C6 | 1.561191 |
| C3 | H14 | 1.094996 |
| C3 | C4 | 1.526444 |
| C4 | H16 | 1.097440 |
| C4 | H15 | 1.092476 |
| C4 | C5 | 1.524633 |
| C5 | H18 | 1.092357 |
| C5 | H19 | 1.089757 |
| C5 | H17 | 1.093022 |
| C6 | O8 | 1.252930 |
| C6 | O7 | 1.250067 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -386.01311696370658 | Eh |
| Nuclear Repulsion | 390.78649461096302 | Eh |
| Electronic Energy | -776.79961455742068 | Eh |
| One Electron Energy | -1310.01654916619577 | Eh |
| Two Electron Energy | 533.21693460877509 | Eh |
| Potential Energy | -770.69343962386074 | Eh |
| Kinetic Energy | 384.68032266015416 | Eh |
| Virial Ratio | 2.00346468021638 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.114740536 | 1.562898515 | -0.551842021 |
| y | -9.209248542 | 6.799393673 | -2.409854869 |
| z | 0.446188578 | -0.374100146 | 0.072088432 |
| μ [Debye] | 6.286584781 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -386.01311696 | Eh |
| Dispersion correction | -0.02121369 | Eh |
| Final Single Point Energy | -386.03433062 | Eh |
| Nuclear Repulsion | 390.78649461 | Eh |
| Zero point vibrational energy | 0.16236267 | Eh |
| Total enthalpy | -385.8615306 | Eh |
| Final Gibbs free energy | -385.90597167 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H11 | 1.089755 |
| C1 | H9 | 1.093024 |
| C1 | H10 | 1.092357 |
| C1 | C2 | 1.524638 |
| C2 | H13 | 1.092473 |
| C2 | H12 | 1.097437 |
| C2 | C3 | 1.526445 |
| C3 | C6 | 1.561191 |
| C3 | H14 | 1.094996 |
| C3 | C4 | 1.526444 |
| C4 | H16 | 1.097440 |
| C4 | H15 | 1.092476 |
| C4 | C5 | 1.524633 |
| C5 | H18 | 1.092357 |
| C5 | H19 | 1.089757 |
| C5 | H17 | 1.093022 |
| C6 | O8 | 1.252930 |
| C6 | O7 | 1.250067 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -386.03675315991160 | Eh |
| Nuclear Repulsion | 390.78697801387477 | Eh |
| Electronic Energy | -776.82373083673383 | Eh |
| One Electron Energy | -1310.06477967780575 | Eh |
| Two Electron Energy | 533.24104884107192 | Eh |
| Potential Energy | -770.65626809655510 | Eh |
| Kinetic Energy | 384.61951493664350 | Eh |
| Virial Ratio | 2.00368477981025 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.114740536 | 1.563226815 | -0.551513721 |
| y | -9.209248542 | 6.800830567 | -2.408417975 |
| z | 0.446188578 | -0.373977789 | 0.072210789 |
| μ [Debye] | 6.282849041 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -386.03675316 | Eh |
| Dispersion correction | -0.02121369 | Eh |
| Final Single Point Energy | -386.05796685 | Eh |
| Nuclear Repulsion | 390.78697801 | Eh |
Report data
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