GENERAL INFO
| Title: | opt_freq_neutral_7 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427716 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Renningholtz, Tim |
| Formula: | C9H4F6O2 |
| 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 | 1.201384 |
| C2 | O3 | 1.346290 |
| C2 | C4 | 1.491672 |
| O3 | H18 | 0.967800 |
| C4 | C17 | 1.383965 |
| C4 | C5 | 1.392180 |
| C5 | H19 | 1.079327 |
| C5 | C6 | 1.379286 |
| C6 | C7 | 1.506005 |
| C6 | C11 | 1.390945 |
| C7 | F9 | 1.346549 |
| C7 | F10 | 1.339276 |
| C7 | F8 | 1.346416 |
| C11 | C12 | 1.380595 |
| C11 | H20 | 1.079995 |
| C12 | C17 | 1.389520 |
| C12 | C13 | 1.505900 |
| C13 | F14 | 1.345902 |
| C13 | F16 | 1.345963 |
| C13 | F15 | 1.340722 |
| C17 | H21 | 1.079681 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1095.61562490185656 | Eh |
| Nuclear Repulsion | 1274.52138703823971 | Eh |
| Electronic Energy | -2370.13701559067522 | Eh |
| One Electron Energy | -4043.16484502606909 | Eh |
| Two Electron Energy | 1673.02782943539387 | Eh |
| Potential Energy | -2188.09542956686755 | Eh |
| Kinetic Energy | 1092.47980466501099 | Eh |
| Virial Ratio | 2.00287036906628 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.718524218 | 7.933416076 | -0.785108142 |
| y | -9.307272768 | 9.174231563 | -0.133041204 |
| z | 3.238935304 | -3.098029953 | 0.140905351 |
| μ [Debye] | 2.055478784 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1095.6156249 | Eh |
| Dispersion correction | -0.03045057 | Eh |
| Final Single Point Energy | -1095.64689835 | Eh |
| Nuclear Repulsion | 1274.52138704 | Eh |
| Zero point vibrational energy | 0.12542283 | Eh |
| Total enthalpy | -1095.50606109 | Eh |
| Final Gibbs free energy | -1095.5638926 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.201384 |
| C2 | O3 | 1.346290 |
| C2 | C4 | 1.491672 |
| O3 | H18 | 0.967800 |
| C4 | C17 | 1.383965 |
| C4 | C5 | 1.392180 |
| C5 | H19 | 1.079327 |
| C5 | C6 | 1.379286 |
| C6 | C7 | 1.506005 |
| C6 | C11 | 1.390945 |
| C7 | F9 | 1.346549 |
| C7 | F10 | 1.339276 |
| C7 | F8 | 1.346416 |
| C11 | C12 | 1.380595 |
| C11 | H20 | 1.079995 |
| C12 | C17 | 1.389520 |
| C12 | C13 | 1.505900 |
| C13 | F14 | 1.345902 |
| C13 | F16 | 1.345963 |
| C13 | F15 | 1.340722 |
| C17 | H21 | 1.079681 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1095.66510972190827 | Eh |
| Nuclear Repulsion | 1275.02383168117058 | Eh |
| Electronic Energy | -2370.68894530579382 | Eh |
| One Electron Energy | -4044.25646192295244 | Eh |
| Two Electron Energy | 1673.56751661715862 | Eh |
| Potential Energy | -2188.01852883698166 | Eh |
| Kinetic Energy | 1092.35341911507339 | Eh |
| Virial Ratio | 2.00303170251393 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.718524218 | 7.934430754 | -0.784093463 |
| y | -9.307272768 | 9.175034945 | -0.132237822 |
| z | 3.238935304 | -3.098351676 | 0.140583628 |
| μ [Debye] | 2.052497018 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1095.66510972 | Eh |
| Dispersion correction | -0.03045057 | Eh |
| Final Single Point Energy | -1095.69556029 | Eh |
| Nuclear Repulsion | 1275.02383168 | Eh |
Report data
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