GENERAL INFO
| Title: | opt_freq_anion_8 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427718 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Renningholtz, Tim |
| Formula: | C11H7O2 |
| 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 |
|---|---|---|
| O1 | C2 | 1.249492 |
| C2 | C4 | 1.554774 |
| C2 | O3 | 1.245534 |
| C4 | C13 | 1.430121 |
| C4 | C5 | 1.370187 |
| C5 | H14 | 1.081051 |
| C5 | C6 | 1.408677 |
| C6 | H15 | 1.083724 |
| C6 | C7 | 1.364309 |
| C7 | H16 | 1.084010 |
| C7 | C8 | 1.414999 |
| C8 | C9 | 1.419172 |
| C8 | C13 | 1.420378 |
| C9 | H17 | 1.084161 |
| C9 | C10 | 1.362990 |
| C10 | H18 | 1.083262 |
| C10 | C11 | 1.412906 |
| C11 | C12 | 1.365367 |
| C11 | H19 | 1.082998 |
| C12 | H20 | 1.079337 |
| C12 | C13 | 1.422704 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -574.26254752383022 | Eh |
| Nuclear Repulsion | 711.08608150315320 | Eh |
| Electronic Energy | -1285.34862433933745 | Eh |
| One Electron Energy | -2202.99901434303410 | Eh |
| Two Electron Energy | 917.65039000369666 | Eh |
| Potential Energy | -1146.83064320638186 | Eh |
| Kinetic Energy | 572.56809568255164 | Eh |
| Virial Ratio | 2.00295938920463 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.808866883 | -3.790028200 | 3.018838684 |
| y | 5.175009934 | -2.590555402 | 2.584454531 |
| z | -1.103491475 | 0.625373897 | -0.478117579 |
| μ [Debye] | 10.173985431 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -574.26254752 | Eh |
| Dispersion correction | -0.0338617 | Eh |
| Final Single Point Energy | -574.31388258 | Eh |
| Nuclear Repulsion | 711.0860815 | Eh |
| Zero point vibrational energy | 0.14974693 | Eh |
| Total enthalpy | -574.15371665 | Eh |
| Final Gibbs free energy | -574.19901742 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.249492 |
| C2 | C4 | 1.554774 |
| C2 | O3 | 1.245534 |
| C4 | C13 | 1.430121 |
| C4 | C5 | 1.370187 |
| C5 | H14 | 1.081051 |
| C5 | C6 | 1.408677 |
| C6 | H15 | 1.083724 |
| C6 | C7 | 1.364309 |
| C7 | H16 | 1.084010 |
| C7 | C8 | 1.414999 |
| C8 | C9 | 1.419172 |
| C8 | C13 | 1.420378 |
| C9 | H17 | 1.084161 |
| C9 | C10 | 1.362990 |
| C10 | H18 | 1.083262 |
| C10 | C11 | 1.412906 |
| C11 | C12 | 1.365367 |
| C11 | H19 | 1.082998 |
| C12 | H20 | 1.079337 |
| C12 | C13 | 1.422704 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -574.30844492681069 | Eh |
| Nuclear Repulsion | 709.16579425391706 | Eh |
| Electronic Energy | -1283.47423887879927 | Eh |
| One Electron Energy | -2199.30079951313292 | Eh |
| Two Electron Energy | 915.82656063433365 | Eh |
| Potential Energy | -1146.64915865265402 | Eh |
| Kinetic Energy | 572.34071372584322 | Eh |
| Virial Ratio | 2.00343804163111 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.808866883 | -3.793539992 | 3.015326892 |
| y | 5.175009934 | -2.593491009 | 2.581518925 |
| z | -1.103491475 | 0.625754553 | -0.477736922 |
| μ [Debye] | 10.162319728 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -574.30844493 | Eh |
| Dispersion correction | -0.0338617 | Eh |
| Final Single Point Energy | -574.34230662 | Eh |
| Nuclear Repulsion | 709.16579425 | Eh |
Report data
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