GENERAL INFO
| Title: | opt_freq_neutral_12 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427788 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Renningholtz, Tim |
| Formula: | C7H6O2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wb97m-d4rev ) |
| Calculation type: | Single point |
| Method: | DFT ( wb97m-d4rev ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.214602 |
| C2 | C4 | 1.484338 |
| C2 | O3 | 1.340240 |
| O3 | H10 | 0.970706 |
| C4 | C9 | 1.392576 |
| C4 | C5 | 1.392182 |
| C5 | C6 | 1.384642 |
| C5 | H11 | 1.080373 |
| C6 | C7 | 1.389141 |
| C6 | H12 | 1.081010 |
| C7 | C8 | 1.388526 |
| C7 | H13 | 1.081523 |
| C8 | C9 | 1.385818 |
| C8 | H14 | 1.081035 |
| C9 | H15 | 1.079518 |
Solvation input
| CPCM Dielectric | -0.01933094199834Eh |
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 | -421.10427377054134 | Eh |
| Nuclear Repulsion | 406.59764506333727 | Eh |
| Electronic Energy | -827.69006944017337 | Eh |
| One Electron Energy | -1376.94373564661214 | Eh |
| Two Electron Energy | 549.25366620643877 | Eh |
| Potential Energy | -840.85873190597385 | Eh |
| Kinetic Energy | 419.75445813543257 | Eh |
| Virial Ratio | 2.00321572673964 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.757984714 | -4.039467991 | 0.718516724 |
| y | 1.556249604 | -0.566398903 | 0.989850700 |
| z | -0.145337476 | 0.015912482 | -0.129424995 |
| μ [Debye] | 3.126330450 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -421.10427377 | Eh |
| Dispersion correction | -0.01877246 | Eh |
| Final Single Point Energy | -421.12338891 | Eh |
| CPCM Dielectric | -0.01933094 | Eh |
| Nuclear Repulsion | 406.59764506 | Eh |
| Zero point vibrational energy | 0.11570773 | Eh |
| Total enthalpy | -420.99957967 | Eh |
| Final Gibbs free energy | -421.03943133 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.214602 |
| C2 | C4 | 1.484338 |
| C2 | O3 | 1.340240 |
| O3 | H10 | 0.970706 |
| C4 | C9 | 1.392576 |
| C4 | C5 | 1.392182 |
| C5 | C6 | 1.384642 |
| C5 | H11 | 1.080373 |
| C6 | C7 | 1.389141 |
| C6 | H12 | 1.081010 |
| C7 | C8 | 1.388526 |
| C7 | H13 | 1.081523 |
| C8 | C9 | 1.385818 |
| C8 | H14 | 1.081035 |
| C9 | H15 | 1.079518 |
Solvation input
| CPCM Dielectric | -0.02252363685327Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -421.12828265936525 | Eh |
| Nuclear Repulsion | 406.41430414618884 | Eh |
| Electronic Energy | -827.52760768337043 | Eh |
| One Electron Energy | -1376.65218969063244 | Eh |
| Two Electron Energy | 549.12458200726201 | Eh |
| Potential Energy | -840.77797006896367 | Eh |
| Kinetic Energy | 419.64968740959836 | Eh |
| Virial Ratio | 2.00352340367246 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.757984714 | -4.066139272 | 0.691845442 |
| y | 1.556249604 | -0.525044405 | 1.031205199 |
| z | -0.145337476 | 0.009518719 | -0.135818757 |
| μ [Debye] | 3.175194095 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -421.12828266 | Eh |
| Dispersion correction | -0.01877246 | Eh |
| Final Single Point Energy | -421.14705512 | Eh |
| CPCM Dielectric | -0.02252364 | Eh |
| Nuclear Repulsion | 406.41430415 | Eh |
Report data
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