GENERAL INFO
| Title: | MECP-2a_conf1_mecpopt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478902 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C13H14O2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( M062X ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.225718 |
| C2 | O14 | 1.352388 |
| C2 | C3 | 1.429281 |
| C3 | C7 | 1.494677 |
| C3 | C4 | 1.492518 |
| C4 | H17 | 1.099893 |
| C4 | H16 | 1.085955 |
| C4 | C5 | 1.496809 |
| C5 | C8 | 1.422660 |
| C5 | C6 | 1.504770 |
| C6 | H18 | 1.096027 |
| C6 | C7 | 1.545280 |
| C6 | H19 | 1.089265 |
| C7 | H21 | 1.087542 |
| C7 | H20 | 1.095735 |
| C8 | C9 | 1.414945 |
| C8 | C13 | 1.414445 |
| C9 | C10 | 1.381373 |
| C9 | H22 | 1.081654 |
| C10 | C11 | 1.393434 |
| C10 | H23 | 1.082656 |
| C11 | H24 | 1.082371 |
| C11 | C12 | 1.393378 |
| C12 | H25 | 1.082623 |
| C12 | C13 | 1.381545 |
| C13 | H26 | 1.081371 |
| O14 | C15 | 1.425480 |
| C15 | H29 | 1.086071 |
| C15 | H27 | 1.089527 |
| C15 | H28 | 1.089523 |
Solvation input
| CPCM Dielectric | -0.01595384081881Eh |
Parameters: |
|
| Epsilon | 36.7630 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.8240 |
| C | 2.0400 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -654.15718936049564 | Eh |
| Nuclear Repulsion | 937.57663898750093 | Eh |
| Electronic Energy | -1591.71787961390373 | Eh |
| One Electron Energy | -2747.47757723582072 | Eh |
| Two Electron Energy | 1155.75969762191698 | Eh |
| Potential Energy | -1305.18337931438282 | Eh |
| Kinetic Energy | 651.02618995388730 | Eh |
| Virial Ratio | 2.00480932941704 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.548714865 | 1.061198130 | -0.487516735 |
| y | -0.032081227 | -0.543360268 | -0.575441496 |
| z | 3.471465139 | -2.235047161 | 1.236417978 |
| μ [Debye] | 3.681252705 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -654.15718936 | Eh |
| Dispersion correction | -0.00135893 | Eh |
| Final Single Point Energy | -654.15554254 | Eh |
| CPCM Dielectric | -0.01595384 | Eh |
| Nuclear Repulsion | 937.57663899 | Eh |
| Zero point vibrational energy | 0.23757173 | Eh |
| <S^2> | 0 | (expected value: 0) |
| Total enthalpy | -653.90352988 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.01895797 | Eh |
| Rotational entropy | 0.01537779 | Eh |
| Translational entropy | 0.01986879 | Eh |
| Final entropy | 0.05524184 | Eh |
| Final Gibbs free energy | -653.95877173 | Eh |
Report data
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