GENERAL INFO
| Title: | IIa_T1_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478880 |
| 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 | 1.220350 |
| C2 | O14 | 1.344943 |
| C2 | C3 | 1.438739 |
| C3 | C7 | 1.488782 |
| C3 | C4 | 1.487022 |
| C4 | H17 | 1.100441 |
| C4 | H16 | 1.100443 |
| C4 | C5 | 1.498078 |
| C5 | C6 | 1.501201 |
| C5 | C8 | 1.415688 |
| C6 | H19 | 1.094467 |
| C6 | H18 | 1.094493 |
| C6 | C7 | 1.540842 |
| C7 | H21 | 1.094042 |
| C7 | H20 | 1.094010 |
| C8 | C13 | 1.415896 |
| C8 | C9 | 1.415860 |
| C9 | H22 | 1.082914 |
| C9 | C10 | 1.382182 |
| C10 | C11 | 1.394282 |
| C10 | H23 | 1.083099 |
| C11 | H24 | 1.082197 |
| C11 | C12 | 1.394303 |
| C12 | C13 | 1.382107 |
| C12 | H25 | 1.083117 |
| C13 | H26 | 1.083036 |
| O14 | C15 | 1.427908 |
| C15 | H29 | 1.089216 |
| C15 | H27 | 1.085646 |
| C15 | H28 | 1.089236 |
Solvation input
| CPCM Dielectric | -0.01558937565868Eh |
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 | -654.16880882397209 | Eh |
| Nuclear Repulsion | 919.94311535372947 | Eh |
| Electronic Energy | -1574.09633643603729 | Eh |
| One Electron Energy | -2711.88546121732634 | Eh |
| Two Electron Energy | 1137.78912478128905 | Eh |
| Potential Energy | -1305.34566451416208 | Eh |
| Kinetic Energy | 651.17685569019000 | Eh |
| Virial Ratio | 2.00459468592539 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.927647920 | -0.173223941 | 0.754423979 |
| y | 0.107212100 | -0.005364421 | 0.101847679 |
| z | -0.347547450 | 0.017326305 | -0.330221145 |
| μ [Debye] | 2.109193865 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -654.16880882 | Eh |
| Dispersion correction | -0.0012908 | Eh |
| Final Single Point Energy | -654.17141996 | Eh |
| CPCM Dielectric | -0.01558938 | Eh |
| Nuclear Repulsion | 919.94311535 | Eh |
| Zero point vibrational energy | 0.23866019 | Eh |
| <S^2> | 2.029 | (expected value: 2) |
| Total enthalpy | -653.91782079 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.01995956 | Eh |
| Rotational entropy | 0.01542813 | Eh |
| Translational entropy | 0.01986879 | Eh |
| Final entropy | 0.05629377 | Eh |
| Final Gibbs free energy | -653.97411456 | Eh |
Report data
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