GENERAL INFO
| Title: | MECP-2a-OSS_mecpopt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/480254 |
| 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 | 1.249122 |
| C2 | O14 | 1.386424 |
| C2 | C3 | 1.381853 |
| C3 | C7 | 1.508555 |
| C3 | C4 | 1.472226 |
| C4 | H16 | 1.087330 |
| C4 | C5 | 1.452057 |
| C4 | H17 | 1.139696 |
| C5 | C8 | 1.429283 |
| C5 | C6 | 1.486910 |
| C6 | H18 | 1.087669 |
| C6 | C7 | 1.538995 |
| C6 | H19 | 1.106057 |
| C7 | H21 | 1.088461 |
| C7 | H20 | 1.099689 |
| C8 | C9 | 1.409153 |
| C8 | C13 | 1.406892 |
| C9 | C10 | 1.378891 |
| C9 | H22 | 1.082065 |
| C10 | H23 | 1.081741 |
| C10 | C11 | 1.394696 |
| C11 | H24 | 1.082722 |
| C11 | C12 | 1.390871 |
| C12 | C13 | 1.382496 |
| C12 | H25 | 1.081738 |
| C13 | H26 | 1.081583 |
| O14 | C15 | 1.416877 |
| C15 | H27 | 1.090505 |
| C15 | H29 | 1.091110 |
| C15 | H28 | 1.087935 |
Solvation input
| CPCM Dielectric | -0.01596394130766Eh |
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 | -654.17012026616783 | Eh |
| Nuclear Repulsion | 915.00529340387027 | Eh |
| Electronic Energy | -1569.15944714317061 | Eh |
| One Electron Energy | -2702.19622566827456 | Eh |
| Two Electron Energy | 1133.03677852510395 | Eh |
| Potential Energy | -1305.18128916608566 | Eh |
| Kinetic Energy | 651.01116889991783 | Eh |
| Virial Ratio | 2.00485237660605 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.643011506 | 1.277619954 | -0.365391552 |
| y | -2.371480323 | 1.371692787 | -0.999787537 |
| z | 2.341619959 | -1.438501572 | 0.903118387 |
| μ [Debye] | 3.548252528 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -654.17012027 | Eh |
| Dispersion correction | -0.00127133 | Eh |
| Final Single Point Energy | -654.14549617 | Eh |
| CPCM Dielectric | -0.01596394 | Eh |
| Nuclear Repulsion | 915.0052934 | Eh |
| Zero point vibrational energy | 0.23519771 | Eh |
| <S^2> | 0 | (expected value: 0) |
| Total enthalpy | -653.89571801 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.0192202 | Eh |
| Rotational entropy | 0.01536387 | Eh |
| Translational entropy | 0.01986879 | Eh |
| Final entropy | 0.05549015 | Eh |
| Final Gibbs free energy | -653.95120816 | Eh |
Report data
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