GENERAL INFO
| Title: | opt_freq_anion_11 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427730 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Renningholtz, Tim |
| Formula: | C8H7O2 |
| 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 | H12 | 1.090608 |
| C1 | H13 | 1.091512 |
| C1 | H11 | 1.091534 |
| C1 | C2 | 1.508187 |
| C2 | C3 | 1.389797 |
| C2 | C10 | 1.392847 |
| C3 | H14 | 1.084840 |
| C3 | C4 | 1.391100 |
| C4 | C5 | 1.385644 |
| C4 | H15 | 1.084096 |
| C5 | H16 | 1.081307 |
| C5 | C6 | 1.391893 |
| C6 | C7 | 1.550398 |
| C6 | C10 | 1.387309 |
| C7 | O8 | 1.248193 |
| C7 | O9 | 1.248380 |
| C10 | H17 | 1.083262 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -459.86577599890916 | Eh |
| Nuclear Repulsion | 476.21203316596961 | Eh |
| Electronic Energy | -936.07780925802206 | Eh |
| One Electron Energy | -1579.87923732254012 | Eh |
| Two Electron Energy | 643.80142806451806 | Eh |
| Potential Energy | -918.34885132139277 | Eh |
| Kinetic Energy | 458.48307532248361 | Eh |
| Virial Ratio | 2.00301581617915 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.138460519 | 8.523767059 | -3.614693460 |
| y | 2.215134550 | -0.724280282 | 1.490854268 |
| z | 1.041039826 | -0.480859474 | 0.560180352 |
| μ [Debye] | 10.040088357 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -459.865776 | Eh |
| Dispersion correction | -0.0235591 | Eh |
| Final Single Point Energy | -459.90482965 | Eh |
| Nuclear Repulsion | 476.21203317 | Eh |
| Zero point vibrational energy | 0.12988819 | Eh |
| Total enthalpy | -459.7651625 | Eh |
| Final Gibbs free energy | -459.80922379 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H12 | 1.090608 |
| C1 | H13 | 1.091512 |
| C1 | H11 | 1.091534 |
| C1 | C2 | 1.508187 |
| C2 | C3 | 1.389797 |
| C2 | C10 | 1.392847 |
| C3 | H14 | 1.084840 |
| C3 | C4 | 1.391100 |
| C4 | C5 | 1.385644 |
| C4 | H15 | 1.084096 |
| C5 | H16 | 1.081307 |
| C5 | C6 | 1.391893 |
| C6 | C7 | 1.550398 |
| C6 | C10 | 1.387309 |
| C7 | O8 | 1.248193 |
| C7 | O9 | 1.248380 |
| C10 | H17 | 1.083262 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -459.90513418184082 | Eh |
| Nuclear Repulsion | 474.67895666449635 | Eh |
| Electronic Energy | -934.58408944035148 | Eh |
| One Electron Energy | -1576.93332648487922 | Eh |
| Two Electron Energy | 642.34923704452774 | Eh |
| Potential Energy | -918.21366777860430 | Eh |
| Kinetic Energy | 458.30853359676354 | Eh |
| Virial Ratio | 2.00348368068242 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.138460519 | 8.526425067 | -3.612035452 |
| y | 2.215134550 | -0.726455290 | 1.488679260 |
| z | 1.041039826 | -0.481570686 | 0.559469140 |
| μ [Debye] | 10.031563100 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -459.90513418 | Eh |
| Dispersion correction | -0.0235591 | Eh |
| Final Single Point Energy | -459.92869329 | Eh |
| Nuclear Repulsion | 474.67895666 | Eh |
Report data
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