GENERAL INFO
| Title: | opt_freq_anion_5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427798 |
| Program: | Orca 6.0.1 - 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 | 1.091533 |
| C1 | H9 | 1.090328 |
| C1 | H10 | 1.091542 |
| C1 | C2 | 1.523096 |
| C2 | H13 | 1.092515 |
| C2 | H12 | 1.092466 |
| C2 | C3 | 1.529687 |
| C3 | C6 | 1.532910 |
| C3 | H14 | 1.092586 |
| C3 | C4 | 1.528867 |
| C4 | H16 | 1.092517 |
| C4 | H15 | 1.092412 |
| C4 | C5 | 1.523090 |
| C5 | H18 | 1.091535 |
| C5 | H19 | 1.091589 |
| C5 | H17 | 1.090348 |
| C6 | O8 | 1.261958 |
| C6 | O7 | 1.262733 |
Solvation input
| CPCM Dielectric | -0.12520980405253Eh |
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 | -386.11820262015840 | Eh |
| Nuclear Repulsion | 390.78697801387449 | Eh |
| Electronic Energy | -776.78753743728339 | Eh |
| One Electron Energy | -1310.81839806490939 | Eh |
| Two Electron Energy | 534.03086062762600 | Eh |
| Potential Energy | -770.86940085307958 | Eh |
| Kinetic Energy | 384.75119823292118 | Eh |
| Virial Ratio | 2.00355295680303 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.152582941 | 1.283194650 | -0.869388291 |
| y | -9.312753394 | 5.558750391 | -3.754003003 |
| z | 0.215182396 | -0.134847417 | 0.080334979 |
| μ [Debye] | 9.796588163 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -386.11820262 | Eh |
| Dispersion correction | -0.0211436 | Eh |
| Final Single Point Energy | -386.14144445 | Eh |
| CPCM Dielectric | -0.1252098 | Eh |
| Nuclear Repulsion | 390.78697801 | Eh |
| Zero point vibrational energy | 0.16254601 | Eh |
| Total enthalpy | -385.96855837 | Eh |
| Final Gibbs free energy | -386.01272043 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H11 | 1.091533 |
| C1 | H9 | 1.090328 |
| C1 | H10 | 1.091542 |
| C1 | C2 | 1.523096 |
| C2 | H13 | 1.092515 |
| C2 | H12 | 1.092466 |
| C2 | C3 | 1.529687 |
| C3 | C6 | 1.532910 |
| C3 | H14 | 1.092586 |
| C3 | C4 | 1.528867 |
| C4 | H16 | 1.092517 |
| C4 | H15 | 1.092412 |
| C4 | C5 | 1.523090 |
| C5 | H18 | 1.091535 |
| C5 | H19 | 1.091589 |
| C5 | H17 | 1.090348 |
| C6 | O8 | 1.261958 |
| C6 | O7 | 1.262733 |
Solvation input
| CPCM Dielectric | -0.13514063198895Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -386.14602025353804 | Eh |
| Nuclear Repulsion | 390.07321258357604 | Eh |
| Electronic Energy | -776.09149310995758 | Eh |
| One Electron Energy | -1309.63161032284415 | Eh |
| Two Electron Energy | 533.54011721288657 | Eh |
| Potential Energy | -770.88133000321079 | Eh |
| Kinetic Energy | 384.73530974967275 | Eh |
| Virial Ratio | 2.00366670401212 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.152582941 | 1.275884138 | -0.876698803 |
| y | -9.312753394 | 5.533527225 | -3.779226169 |
| z | 0.215182396 | -0.128171765 | 0.087010631 |
| μ [Debye] | 9.863591841 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -386.14602025 | Eh |
| Dispersion correction | -0.0211436 | Eh |
| Final Single Point Energy | -386.16716386 | Eh |
| CPCM Dielectric | -0.13514063 | Eh |
| Nuclear Repulsion | 390.07321258 | Eh |
Report data
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