GENERAL INFO
| Title: | opt_freq_anion_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427762 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Renningholtz, Tim |
| Formula: | C8H13O2 |
| 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 | 1.249843 |
| C2 | C3 | 1.580020 |
| C2 | O10 | 1.249851 |
| C3 | C5 | 1.530491 |
| C3 | C9 | 1.530506 |
| C3 | C4 | 1.528960 |
| C4 | H11 | 1.091159 |
| C4 | H13 | 1.095829 |
| C4 | H12 | 1.091144 |
| C5 | C6 | 1.526011 |
| C5 | H15 | 1.099691 |
| C5 | H14 | 1.089071 |
| C6 | C7 | 1.527218 |
| C6 | H17 | 1.091992 |
| C6 | H16 | 1.094514 |
| C7 | H18 | 1.094253 |
| C7 | C8 | 1.527227 |
| C7 | H19 | 1.097516 |
| C8 | H21 | 1.094513 |
| C8 | H20 | 1.091976 |
| C8 | C9 | 1.525996 |
| C9 | H22 | 1.089071 |
| C9 | H23 | 1.099689 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -463.47134869669753 | Eh |
| Nuclear Repulsion | 578.05035409251752 | Eh |
| Electronic Energy | -1041.52170607607968 | Eh |
| One Electron Energy | -1788.72588503510883 | Eh |
| Two Electron Energy | 747.20417895902926 | Eh |
| Potential Energy | -925.41766300813572 | Eh |
| Kinetic Energy | 461.94631431143819 | Eh |
| Virial Ratio | 2.00330132385087 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.787780043 | -5.672296042 | 2.115484001 |
| y | -3.869864338 | 2.923587602 | -0.946276735 |
| z | -7.043947512 | 5.335933526 | -1.708013986 |
| μ [Debye] | 7.317564069 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -463.4713487 | Eh |
| Dispersion correction | -0.03170424 | Eh |
| Final Single Point Energy | -463.51736138 | Eh |
| Nuclear Repulsion | 578.05035409 | Eh |
| Zero point vibrational energy | 0.19973231 | Eh |
| Total enthalpy | -463.30708036 | Eh |
| Final Gibbs free energy | -463.3516316 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.249843 |
| C2 | C3 | 1.580020 |
| C2 | O10 | 1.249851 |
| C3 | C5 | 1.530491 |
| C3 | C9 | 1.530506 |
| C3 | C4 | 1.528960 |
| C4 | H11 | 1.091159 |
| C4 | H13 | 1.095829 |
| C4 | H12 | 1.091144 |
| C5 | C6 | 1.526011 |
| C5 | H15 | 1.099691 |
| C5 | H14 | 1.089071 |
| C6 | C7 | 1.527218 |
| C6 | H17 | 1.091992 |
| C6 | H16 | 1.094514 |
| C7 | H18 | 1.094253 |
| C7 | C8 | 1.527227 |
| C7 | H19 | 1.097516 |
| C8 | H21 | 1.094513 |
| C8 | H20 | 1.091976 |
| C8 | C9 | 1.525996 |
| C9 | H22 | 1.089071 |
| C9 | H23 | 1.099689 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -463.51360452296558 | Eh |
| Nuclear Repulsion | 577.06447941631404 | Eh |
| Electronic Energy | -1040.57808728830014 | Eh |
| One Electron Energy | -1786.85822325657955 | Eh |
| Two Electron Energy | 746.28013596827952 | Eh |
| Potential Energy | -925.31847170040987 | Eh |
| Kinetic Energy | 461.80486717744424 | Eh |
| Virial Ratio | 2.00370012848926 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.787780043 | -5.672765198 | 2.115014845 |
| y | -3.869864338 | 2.924472415 | -0.945391923 |
| z | -7.043947512 | 5.337744265 | -1.706203247 |
| μ [Debye] | 7.313218519 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -463.51360452 | Eh |
| Dispersion correction | -0.03170424 | Eh |
| Final Single Point Energy | -463.54530877 | Eh |
| Nuclear Repulsion | 577.06447942 | Eh |
Report data
This HTML file
