GENERAL INFO
| Title: | MECP-2av-OSS_mecpopt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/480256 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C15H14N2O |
| Calculation type: | Geometry optimization |
| Method: | DFT ( M062X ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.259853 |
| C2 | C3 | 1.367539 |
| C2 | N14 | 1.460863 |
| C3 | C4 | 1.506883 |
| C3 | C13 | 1.500389 |
| C4 | H19 | 1.088872 |
| C4 | C5 | 1.534705 |
| C4 | H20 | 1.096781 |
| C5 | H22 | 1.103112 |
| C5 | H21 | 1.088931 |
| C5 | C6 | 1.479658 |
| C6 | C7 | 1.415666 |
| C6 | C13 | 1.480823 |
| C7 | C8 | 1.413401 |
| C7 | C12 | 1.412389 |
| C8 | H23 | 1.082123 |
| C8 | C9 | 1.377441 |
| C9 | C10 | 1.395028 |
| C9 | H24 | 1.081559 |
| C10 | C11 | 1.393617 |
| C10 | H25 | 1.082931 |
| C11 | H26 | 1.081535 |
| C11 | C12 | 1.378912 |
| C12 | H27 | 1.081674 |
| C13 | H28 | 1.095040 |
| C13 | H29 | 1.103712 |
| N14 | C15 | 1.351754 |
| N14 | N18 | 1.342895 |
| C15 | H30 | 1.075572 |
| C15 | C16 | 1.375504 |
| C16 | H31 | 1.076422 |
| C16 | C17 | 1.406970 |
| C17 | H32 | 1.079425 |
| C17 | N18 | 1.325122 |
Solvation input
| CPCM Dielectric | -0.01614760778472Eh |
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 | -764.63761481968857 | Eh |
| Nuclear Repulsion | 1190.79436820291812 | Eh |
| Electronic Energy | -1955.41583399697174 | Eh |
| One Electron Energy | -3398.71751472889355 | Eh |
| Two Electron Energy | 1443.30168073192181 | Eh |
| Potential Energy | -1525.58364887219841 | Eh |
| Kinetic Energy | 760.94603405250984 | Eh |
| Virial Ratio | 2.00485130430015 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.271074443 | 8.582896119 | -0.688178325 |
| y | -0.564618180 | 0.576027544 | 0.011409364 |
| z | -0.889514988 | 0.554400790 | -0.335114198 |
| μ [Debye] | 1.945797596 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -764.63761482 | Eh |
| Dispersion correction | -0.00162669 | Eh |
| Final Single Point Energy | -764.62802203 | Eh |
| CPCM Dielectric | -0.01614761 | Eh |
| Nuclear Repulsion | 1190.7943682 | Eh |
| Zero point vibrational energy | 0.25388259 | Eh |
| <S^2> | -0 | (expected value: 0) |
| Total enthalpy | -764.35928096 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.01914822 | Eh |
| Rotational entropy | 0.0159246 | Eh |
| Translational entropy | 0.02010102 | Eh |
| Final entropy | 0.05621113 | Eh |
| Final Gibbs free energy | -764.41549209 | Eh |
Report data
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