GENERAL INFO
| Title: | IIc_T1_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478884 |
| 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 | 1.208123 |
| C2 | C5 | 1.493361 |
| C2 | O3 | 1.331667 |
| O3 | C4 | 1.431964 |
| C4 | H16 | 1.088614 |
| C4 | H17 | 1.088580 |
| C4 | H18 | 1.085217 |
| C5 | C6 | 1.463456 |
| C5 | C7 | 1.513935 |
| C5 | C8 | 1.567542 |
| C6 | H20 | 1.078654 |
| C6 | H19 | 1.079256 |
| C7 | H22 | 1.081453 |
| C7 | C8 | 1.500993 |
| C7 | H21 | 1.081640 |
| C8 | C15 | 1.466893 |
| C8 | C9 | 1.499841 |
| C9 | C14 | 1.390096 |
| C9 | C10 | 1.395168 |
| C10 | C11 | 1.387074 |
| C10 | H23 | 1.084846 |
| C11 | C12 | 1.392016 |
| C11 | H24 | 1.082740 |
| C12 | H25 | 1.082615 |
| C12 | C13 | 1.387859 |
| C13 | C14 | 1.392022 |
| C13 | H26 | 1.082767 |
| C14 | H27 | 1.083281 |
| C15 | H29 | 1.078913 |
| C15 | H28 | 1.079344 |
Solvation input
| CPCM Dielectric | -0.01205160386761Eh |
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 | -654.10067873281798 | Eh |
| Nuclear Repulsion | 966.29106938280404 | Eh |
| Electronic Energy | -1620.37969618888565 | Eh |
| One Electron Energy | -2804.47979549841421 | Eh |
| Two Electron Energy | 1184.10009930952856 | Eh |
| Potential Energy | -1305.25142310675460 | Eh |
| Kinetic Energy | 651.15074437393662 | Eh |
| Virial Ratio | 2.00453034014684 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.356710641 | -0.583898470 | -0.227187829 |
| y | 1.446949704 | -1.027654535 | 0.419295168 |
| z | -0.702209765 | 0.082639969 | -0.619569796 |
| μ [Debye] | 1.987304858 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -654.10067873 | Eh |
| Dispersion correction | -0.00147975 | Eh |
| Final Single Point Energy | -654.10484205 | Eh |
| CPCM Dielectric | -0.0120516 | Eh |
| Nuclear Repulsion | 966.29106938 | Eh |
| Zero point vibrational energy | 0.23369981 | Eh |
| <S^2> | 2.011 | (expected value: 2) |
| Total enthalpy | -653.85508916 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.02123324 | Eh |
| Rotational entropy | 0.01517558 | Eh |
| Translational entropy | 0.01986879 | Eh |
| Final entropy | 0.0573149 | Eh |
| Final Gibbs free energy | -653.91240406 | Eh |
Report data
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