GENERAL INFO
| Title: | opt_freq_anion_9 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427722 |
| 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 |
|---|---|---|
| O1 | C2 | 1.247698 |
| C2 | C3 | 1.549721 |
| C2 | O10 | 1.249248 |
| C3 | C9 | 1.391800 |
| C3 | C4 | 1.402237 |
| C4 | C5 | 1.506464 |
| C4 | C6 | 1.395010 |
| C5 | H12 | 1.087798 |
| C5 | H13 | 1.092640 |
| C5 | H11 | 1.088002 |
| C6 | H14 | 1.084903 |
| C6 | C7 | 1.386842 |
| C7 | C8 | 1.386839 |
| C7 | H15 | 1.083626 |
| C8 | C9 | 1.386560 |
| C8 | H16 | 1.083677 |
| C9 | H17 | 1.081444 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -459.87764392317712 | Eh |
| Nuclear Repulsion | 483.08359776716503 | Eh |
| Electronic Energy | -942.96124317099373 | Eh |
| One Electron Energy | -1593.90346970052974 | Eh |
| Two Electron Energy | 650.94222652953601 | Eh |
| Potential Energy | -918.09404389323731 | Eh |
| Kinetic Energy | 458.21639997006025 | Eh |
| Virial Ratio | 2.00362545721459 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.971330789 | -0.060696015 | 1.910634774 |
| y | -8.102009296 | 5.453225662 | -2.648783634 |
| z | -0.008537915 | 0.015900887 | 0.007362972 |
| μ [Debye] | 8.301464869 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -459.87764392 | Eh |
| Dispersion correction | -0.02443039 | Eh |
| Final Single Point Energy | -459.90248509 | Eh |
| Nuclear Repulsion | 483.08359777 | Eh |
| Zero point vibrational energy | 0.13024968 | Eh |
| Total enthalpy | -459.76275518 | Eh |
| Final Gibbs free energy | -459.80567658 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.247698 |
| C2 | C3 | 1.549721 |
| C2 | O10 | 1.249248 |
| C3 | C9 | 1.391800 |
| C3 | C4 | 1.402237 |
| C4 | C5 | 1.506464 |
| C4 | C6 | 1.395010 |
| C5 | H12 | 1.087798 |
| C5 | H13 | 1.092640 |
| C5 | H11 | 1.088002 |
| C6 | H14 | 1.084903 |
| C6 | C7 | 1.386842 |
| C7 | C8 | 1.386839 |
| C7 | H15 | 1.083626 |
| C8 | C9 | 1.386560 |
| C8 | H16 | 1.083677 |
| C9 | H17 | 1.081444 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -459.90196081478746 | Eh |
| Nuclear Repulsion | 484.57586161680808 | Eh |
| Electronic Energy | -944.47782209571733 | Eh |
| One Electron Energy | -1596.95233203815724 | Eh |
| Two Electron Energy | 652.47450994243991 | Eh |
| Potential Energy | -918.20930764228046 | Eh |
| Kinetic Energy | 458.30734682749306 | Eh |
| Virial Ratio | 2.00347935506235 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.971330789 | -0.063552391 | 1.907778398 |
| y | -8.102009296 | 5.456059389 | -2.645949907 |
| z | -0.008537915 | 0.015517344 | 0.006979429 |
| μ [Debye] | 8.291373922 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -459.90196081 | Eh |
| Dispersion correction | -0.02443039 | Eh |
| Final Single Point Energy | -459.9263912 | Eh |
| Nuclear Repulsion | 484.57586162 | Eh |
Report data
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