GENERAL INFO
| Title: | /high-field_ESIneg MethylRed_C12 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495218 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C15H14N3O2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C20 | 1.244693 |
| O2 | C20 | 1.242860 |
| N3 | C6 | 1.420018 |
| N3 | C13 | 1.451119 |
| N3 | C12 | 1.443163 |
| N4 | C9 | 1.439065 |
| N4 | N5 | 1.229093 |
| N5 | C14 | 1.441701 |
| C6 | C8 | 1.392223 |
| C6 | C7 | 1.395854 |
| C7 | H21 | 1.083122 |
| C7 | C10 | 1.381460 |
| C8 | H22 | 1.080722 |
| C8 | C11 | 1.387102 |
| C9 | C11 | 1.382704 |
| C9 | C10 | 1.388850 |
| C10 | H23 | 1.083021 |
| C11 | H24 | 1.082364 |
| C12 | H26 | 1.089657 |
| C12 | H27 | 1.091720 |
| C12 | H25 | 1.101372 |
| C13 | H30 | 1.087042 |
| C13 | H29 | 1.092201 |
| C13 | H28 | 1.100728 |
| C14 | C15 | 1.395615 |
| C14 | C16 | 1.392993 |
| C15 | C20 | 1.548472 |
| C15 | C17 | 1.392372 |
| C16 | H31 | 1.083971 |
| C16 | C18 | 1.382902 |
| C17 | C19 | 1.384143 |
| C17 | H32 | 1.082940 |
| C18 | C19 | 1.388277 |
| C18 | H33 | 1.083975 |
| C19 | H34 | 1.084096 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -894.78332963975038 | Eh |
| Nuclear Repulsion | 1522.72680055289175 | Eh |
| Electronic Energy | -2417.51013489798606 | Eh |
| One Electron Energy | -4260.05579565965763 | Eh |
| Two Electron Energy | 1842.54566076167134 | Eh |
| Potential Energy | -1786.00046226869654 | Eh |
| Kinetic Energy | 891.21713262894616 | Eh |
| Virial Ratio | 2.00400149063594 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.537672277 | -15.659537470 | 2.878134807 |
| y | -11.322095652 | 8.003629622 | -3.318466030 |
| z | 9.102566521 | -9.279564357 | -0.176997836 |
| μ [Debye] | 11.174434653 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -894.78332964 | Eh |
| Dispersion correction | -0.01674241 | Eh |
| Final Single Point Energy | -894.80925588 | Eh |
| Nuclear Repulsion | 1522.72680055 | Eh |
| Zero point vibrational energy | 0.267344 | Eh |
| Total enthalpy | -894.52347555 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02667196 | Eh |
| Rotational entropy | 0.01596836 | Eh |
| Translational entropy | 0.02026899 | Eh |
| Final entropy | 0.06290932 | Eh |
| Final Gibbs free energy | -894.58638487 | Eh |
Report data
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