GENERAL INFO
| Title: | opt_freq_anion_4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427750 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Renningholtz, Tim |
| Formula: | C8H15O2 |
| 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 |
|---|---|---|
| C1 | C2 | 1.524447 |
| C1 | H12 | 1.091930 |
| C1 | H13 | 1.091315 |
| C1 | H11 | 1.093583 |
| C2 | C3 | 1.524579 |
| C2 | H14 | 1.096212 |
| C2 | H15 | 1.090069 |
| C3 | H16 | 1.096923 |
| C3 | C4 | 1.527332 |
| C3 | H17 | 1.092579 |
| C4 | H19 | 1.093074 |
| C4 | H18 | 1.098228 |
| C4 | C5 | 1.530751 |
| C5 | C8 | 1.559821 |
| C5 | H20 | 1.093366 |
| C5 | C6 | 1.524642 |
| C6 | C7 | 1.524393 |
| C6 | H21 | 1.097447 |
| C6 | H22 | 1.091841 |
| C7 | H25 | 1.092633 |
| C7 | H24 | 1.092896 |
| C7 | H23 | 1.089878 |
| C8 | O9 | 1.251446 |
| C8 | O10 | 1.251951 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -464.68132932214439 | Eh |
| Nuclear Repulsion | 558.99023310910275 | Eh |
| Electronic Energy | -1023.67156480185884 | Eh |
| One Electron Energy | -1751.76483800599340 | Eh |
| Two Electron Energy | 728.09327320413456 | Eh |
| Potential Energy | -927.53120004318339 | Eh |
| Kinetic Energy | 462.84987072103900 | Eh |
| Virial Ratio | 2.00395691717112 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.146288839 | -5.593086823 | 1.553202016 |
| y | 7.964860540 | -5.763881902 | 2.200978638 |
| z | 1.796447668 | -1.566014986 | 0.230432682 |
| μ [Debye] | 6.872188271 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -464.68132932 | Eh |
| Dispersion correction | -0.02907317 | Eh |
| Final Single Point Energy | -464.71088056 | Eh |
| Nuclear Repulsion | 558.99023311 | Eh |
| Zero point vibrational energy | 0.21971258 | Eh |
| Total enthalpy | -464.47821672 | Eh |
| Final Gibbs free energy | -464.5282528 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.524447 |
| C1 | H12 | 1.091930 |
| C1 | H13 | 1.091315 |
| C1 | H11 | 1.093583 |
| C2 | C3 | 1.524579 |
| C2 | H14 | 1.096212 |
| C2 | H15 | 1.090069 |
| C3 | H16 | 1.096923 |
| C3 | C4 | 1.527332 |
| C3 | H17 | 1.092579 |
| C4 | H19 | 1.093074 |
| C4 | H18 | 1.098228 |
| C4 | C5 | 1.530751 |
| C5 | C8 | 1.559821 |
| C5 | H20 | 1.093366 |
| C5 | C6 | 1.524642 |
| C6 | C7 | 1.524393 |
| C6 | H21 | 1.097447 |
| C6 | H22 | 1.091841 |
| C7 | H25 | 1.092633 |
| C7 | H24 | 1.092896 |
| C7 | H23 | 1.089878 |
| C8 | O9 | 1.251446 |
| C8 | O10 | 1.251951 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -464.71137264929973 | Eh |
| Nuclear Repulsion | 560.27913220944242 | Eh |
| Electronic Energy | -1024.99050567556196 | Eh |
| One Electron Energy | -1754.36845292257067 | Eh |
| Two Electron Energy | 729.37794724700859 | Eh |
| Potential Energy | -927.68424484285015 | Eh |
| Kinetic Energy | 462.97287219355047 | Eh |
| Virial Ratio | 2.00375508061091 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.146288839 | -5.593746708 | 1.552542131 |
| y | 7.964860540 | -5.764352641 | 2.200507898 |
| z | 1.796447668 | -1.566201376 | 0.230246291 |
| μ [Debye] | 6.870210308 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -464.71137265 | Eh |
| Dispersion correction | -0.02907317 | Eh |
| Final Single Point Energy | -464.74044582 | Eh |
| Nuclear Repulsion | 560.27913221 | Eh |
Report data
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