GENERAL INFO
| Title: | Int-C_D1_Opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485553 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C6H8NO |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( M062X ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.232013 |
| C2 | N3 | 1.360861 |
| C2 | C8 | 1.472742 |
| N3 | H9 | 1.012170 |
| N3 | C4 | 1.376542 |
| C4 | H10 | 1.078570 |
| C4 | C5 | 1.489607 |
| C5 | C6 | 1.545988 |
| C5 | H11 | 1.095008 |
| C5 | C7 | 1.500523 |
| C6 | H14 | 1.090191 |
| C6 | H13 | 1.091567 |
| C6 | H12 | 1.091020 |
| C7 | H15 | 1.085216 |
| C7 | C8 | 1.331273 |
| C8 | H16 | 1.081988 |
Solvation input
| CPCM Dielectric | -0.01871733920694Eh |
Parameters: |
|
| Epsilon | 36.7630 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.8240 |
| C | 2.0400 |
| N | 1.8600 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -363.37495721183285 | Eh |
| Nuclear Repulsion | 360.77799581060646 | Eh |
| Electronic Energy | -724.13423622848404 | Eh |
| One Electron Energy | -1206.34451167829820 | Eh |
| Two Electron Energy | 482.21027544981422 | Eh |
| Potential Energy | -725.09857411874805 | Eh |
| Kinetic Energy | 361.72361690691514 | Eh |
| Virial Ratio | 2.00456519902969 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.675010358 | 6.707048910 | -1.967961448 |
| y | -3.364667179 | 2.570351898 | -0.794315280 |
| z | -1.541696314 | 0.357106721 | -1.184589593 |
| μ [Debye] | 6.177699525 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -363.37495721 | Eh |
| Dispersion correction | -0.00034268 | Eh |
| Final Single Point Energy | -363.37702379 | Eh |
| CPCM Dielectric | -0.01871734 | Eh |
| Nuclear Repulsion | 360.77799581 | Eh |
| Zero point vibrational energy | 0.13144068 | Eh |
| <S^2> | 0.76 | (expected value: 0.75) |
| Total enthalpy | -363.23716631 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.00747653 | Eh |
| Rotational entropy | 0.01326207 | Eh |
| Translational entropy | 0.01900798 | Eh |
| Final entropy | 0.04040103 | Eh |
| Final Gibbs free energy | -363.27756735 | Eh |
Report data
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