GENERAL INFO
| Title: | opt_freq_neutral_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427764 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Renningholtz, Tim |
| Formula: | C8H14O2 |
| 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 | 1.353474 |
| O1 | H11 | 0.967734 |
| C2 | C3 | 1.522472 |
| C2 | O10 | 1.202761 |
| C3 | C5 | 1.533137 |
| C3 | C9 | 1.535863 |
| C3 | C4 | 1.535608 |
| C4 | H14 | 1.089943 |
| C4 | H12 | 1.089268 |
| C4 | H13 | 1.090149 |
| C5 | C6 | 1.527092 |
| C5 | H16 | 1.093916 |
| C5 | H15 | 1.089370 |
| C6 | C7 | 1.526466 |
| C6 | H18 | 1.091735 |
| C6 | H17 | 1.091022 |
| C7 | H19 | 1.091056 |
| C7 | C8 | 1.526496 |
| C7 | H20 | 1.094794 |
| C8 | H22 | 1.090945 |
| C8 | H21 | 1.094329 |
| C8 | C9 | 1.525868 |
| C9 | H23 | 1.088844 |
| C9 | H24 | 1.093971 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -464.04074079189826 | Eh |
| Nuclear Repulsion | 591.28645448420298 | Eh |
| Electronic Energy | -1055.32719831331792 | Eh |
| One Electron Energy | -1801.90406557088954 | Eh |
| Two Electron Energy | 746.57686725757162 | Eh |
| Potential Energy | -926.46968075251903 | Eh |
| Kinetic Energy | 462.42893996062082 | Eh |
| Virial Ratio | 2.00348551029573 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.140325887 | -6.050431637 | 0.089894250 |
| y | -3.632733867 | 3.008883508 | -0.623850359 |
| z | -5.271672496 | 5.184333949 | -0.087338547 |
| μ [Debye] | 1.617387168 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -464.04074079 | Eh |
| Dispersion correction | -0.03003893 | Eh |
| Final Single Point Energy | -464.07077993 | Eh |
| Nuclear Repulsion | 591.28645448 | Eh |
| Zero point vibrational energy | 0.21399557 | Eh |
| Total enthalpy | -463.84604496 | Eh |
| Final Gibbs free energy | -463.89080202 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.353474 |
| O1 | H11 | 0.967734 |
| C2 | C3 | 1.522472 |
| C2 | O10 | 1.202761 |
| C3 | C5 | 1.533137 |
| C3 | C9 | 1.535863 |
| C3 | C4 | 1.535608 |
| C4 | H14 | 1.089943 |
| C4 | H12 | 1.089268 |
| C4 | H13 | 1.090149 |
| C5 | C6 | 1.527092 |
| C5 | H16 | 1.093916 |
| C5 | H15 | 1.089370 |
| C6 | C7 | 1.526466 |
| C6 | H18 | 1.091735 |
| C6 | H17 | 1.091022 |
| C7 | H19 | 1.091056 |
| C7 | C8 | 1.526496 |
| C7 | H20 | 1.094794 |
| C8 | H22 | 1.090945 |
| C8 | H21 | 1.094329 |
| C8 | C9 | 1.525868 |
| C9 | H23 | 1.088844 |
| C9 | H24 | 1.093971 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -464.07044366671028 | Eh |
| Nuclear Repulsion | 591.28406564981287 | Eh |
| Electronic Energy | -1055.35451149441542 | Eh |
| One Electron Energy | -1801.96483630584953 | Eh |
| Two Electron Energy | 746.61032481143423 | Eh |
| Potential Energy | -926.42371492414384 | Eh |
| Kinetic Energy | 462.35327125743356 | Eh |
| Virial Ratio | 2.00371398347546 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.140325887 | -6.047943384 | 0.092382503 |
| y | -3.632733867 | 3.008179907 | -0.624553961 |
| z | -5.271672496 | 5.181966844 | -0.089705652 |
| μ [Debye] | 1.620880651 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -464.07044367 | Eh |
| Dispersion correction | -0.03003893 | Eh |
| Final Single Point Energy | -464.1004826 | Eh |
| Nuclear Repulsion | 591.28406565 | Eh |
Report data
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