GENERAL INFO
| Title: | opt_freq_anion_12 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427786 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Renningholtz, Tim |
| Formula: | C7H5O2 |
| 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 | 1.259071 |
| C2 | C4 | 1.520182 |
| C2 | O3 | 1.258940 |
| C4 | C5 | 1.391941 |
| C4 | C9 | 1.391923 |
| C5 | C6 | 1.387387 |
| C5 | H10 | 1.080445 |
| C6 | H11 | 1.081746 |
| C6 | C7 | 1.388530 |
| C7 | H12 | 1.081784 |
| C7 | C8 | 1.388589 |
| C8 | H13 | 1.081758 |
| C8 | C9 | 1.387453 |
| C9 | H14 | 1.080436 |
Solvation input
| CPCM Dielectric | -0.12286266361404Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -420.64740488806325 | Eh |
| Nuclear Repulsion | 393.09335323393100 | Eh |
| Electronic Energy | -813.62542258687006 | Eh |
| One Electron Energy | -1361.85349026533595 | Eh |
| Two Electron Energy | 548.22806767846589 | Eh |
| Potential Energy | -839.92421546855712 | Eh |
| Kinetic Energy | 419.27681058049382 | Eh |
| Virial Ratio | 2.00326894851559 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.778693238 | -2.589074265 | 5.189618974 |
| y | 1.070880196 | -0.355866821 | 0.715013375 |
| z | -0.018734380 | 0.007085872 | -0.011648508 |
| μ [Debye] | 13.315607337 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -420.64740489 | Eh |
| Dispersion correction | -0.01967286 | Eh |
| Final Single Point Energy | -420.66897239 | Eh |
| CPCM Dielectric | -0.12286266 | Eh |
| Nuclear Repulsion | 393.09335323 | Eh |
| Zero point vibrational energy | 0.1029138 | Eh |
| Total enthalpy | -420.55819432 | Eh |
| Final Gibbs free energy | -420.59774823 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.259071 |
| C2 | C4 | 1.520182 |
| C2 | O3 | 1.258940 |
| C4 | C5 | 1.391941 |
| C4 | C9 | 1.391923 |
| C5 | C6 | 1.387387 |
| C5 | H10 | 1.080445 |
| C6 | H11 | 1.081746 |
| C6 | C7 | 1.388530 |
| C7 | H12 | 1.081784 |
| C7 | C8 | 1.388589 |
| C8 | H13 | 1.081758 |
| C8 | C9 | 1.387453 |
| C9 | H14 | 1.080436 |
Solvation input
| CPCM Dielectric | -0.13254884560354Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -420.67183943566346 | Eh |
| Nuclear Repulsion | 393.06375686480033 | Eh |
| Electronic Energy | -813.61041710596533 | Eh |
| One Electron Energy | -1361.99436471083459 | Eh |
| Two Electron Energy | 548.38394760486926 | Eh |
| Potential Energy | -839.91660667069959 | Eh |
| Kinetic Energy | 419.24476723503614 | Eh |
| Virial Ratio | 2.00340391177698 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.778693238 | -2.527428499 | 5.251264740 |
| y | 1.070880196 | -0.348229500 | 0.722650696 |
| z | -0.018734380 | 0.006381893 | -0.012352487 |
| μ [Debye] | 13.473485478 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -420.67183944 | Eh |
| Dispersion correction | -0.01967286 | Eh |
| Final Single Point Energy | -420.6915123 | Eh |
| CPCM Dielectric | -0.13254885 | Eh |
| Nuclear Repulsion | 393.06375686 | Eh |
Report data
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