GENERAL INFO
| Title: | MECP-2av_mecpopt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/480258 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C15H14N2O |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( M062X ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.235570 |
| C2 | C3 | 1.405706 |
| C2 | N14 | 1.438860 |
| C3 | C13 | 1.501150 |
| C3 | C4 | 1.496871 |
| C4 | C5 | 1.543829 |
| C4 | H19 | 1.087550 |
| C4 | H20 | 1.095611 |
| C5 | H22 | 1.091486 |
| C5 | H21 | 1.095543 |
| C5 | C6 | 1.501285 |
| C6 | C7 | 1.417665 |
| C6 | C13 | 1.493792 |
| C7 | C8 | 1.414577 |
| C7 | C12 | 1.415182 |
| C8 | H23 | 1.081539 |
| C8 | C9 | 1.380713 |
| C9 | H24 | 1.082367 |
| C9 | C10 | 1.393778 |
| C10 | C11 | 1.394174 |
| C10 | H25 | 1.082513 |
| C11 | H26 | 1.082388 |
| C11 | C12 | 1.380045 |
| C12 | H27 | 1.082012 |
| C13 | H29 | 1.102073 |
| C13 | H28 | 1.081638 |
| N14 | C15 | 1.357065 |
| N14 | N18 | 1.346497 |
| C15 | H30 | 1.076309 |
| C15 | C16 | 1.369763 |
| C16 | C17 | 1.412210 |
| C16 | H31 | 1.076235 |
| C17 | H32 | 1.079270 |
| C17 | N18 | 1.319885 |
Solvation input
| CPCM Dielectric | -0.03139693017299Eh |
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 | -764.50460031412604 | Eh |
| Nuclear Repulsion | 1288.22864272211496 | Eh |
| Electronic Energy | -2053.68668543400508 | Eh |
| One Electron Energy | -3594.01982922809748 | Eh |
| Two Electron Energy | 1540.33314379409262 | Eh |
| Potential Energy | -1525.65350186784326 | Eh |
| Kinetic Energy | 761.14890155371722 | Eh |
| Virial Ratio | 2.00440872837569 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.054941420 | 7.724622035 | -0.330319385 |
| y | -2.318928608 | 1.403938052 | -0.914990556 |
| z | 1.020655879 | -0.700501713 | 0.320154167 |
| μ [Debye] | 2.603100621 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -764.50460031 | Eh |
| Dispersion correction | -0.00175635 | Eh |
| Final Single Point Energy | -764.625537 | Eh |
| CPCM Dielectric | -0.03139693 | Eh |
| Nuclear Repulsion | 1288.22864272 | Eh |
| Zero point vibrational energy | 0.25635768 | Eh |
| <S^2> | 0 | (expected value: 0) |
| Total enthalpy | -764.35366506 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.0207227 | Eh |
| Rotational entropy | 0.01583863 | Eh |
| Translational entropy | 0.02010102 | Eh |
| Final entropy | 0.05769964 | Eh |
| Final Gibbs free energy | -764.4113647 | Eh |
Report data
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