GENERAL INFO
| Title: | 1a_T1_conf2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478876 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C13H14O2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( M062X ) |
| Calculation type: | Single point |
| Method: | DFT ( M062X ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H28 | 1.083173 |
| C1 | H29 | 1.084216 |
| C1 | C2 | 1.464437 |
| C2 | C10 | 1.427350 |
| C2 | C3 | 1.509336 |
| C3 | H18 | 1.094192 |
| C3 | H19 | 1.087347 |
| C3 | C4 | 1.510399 |
| C4 | C9 | 1.328076 |
| C4 | C5 | 1.495547 |
| C5 | O8 | 1.208430 |
| C5 | O6 | 1.330550 |
| O6 | C7 | 1.430060 |
| C7 | H22 | 1.085635 |
| C7 | H20 | 1.088719 |
| C7 | H21 | 1.088758 |
| C9 | H23 | 1.083195 |
| C9 | H24 | 1.082381 |
| C10 | C15 | 1.416663 |
| C10 | C11 | 1.417783 |
| C11 | H25 | 1.083133 |
| C11 | C12 | 1.381589 |
| C12 | C13 | 1.393345 |
| C12 | H26 | 1.083032 |
| C13 | H27 | 1.082147 |
| C13 | C14 | 1.393836 |
| C14 | C15 | 1.382037 |
| C14 | H16 | 1.083097 |
| C15 | H17 | 1.080286 |
Solvation input
| CPCM Dielectric | -0.01663863931508Eh |
Parameters: |
|
| Epsilon | 36.7630 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| O | 1.8240 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -654.03774208427694 | Eh |
| Nuclear Repulsion | 958.69560147447169 | Eh |
| Electronic Energy | -1612.71670247244606 | Eh |
| One Electron Energy | -2789.90571226729844 | Eh |
| Two Electron Energy | 1177.18900979485238 | Eh |
| Potential Energy | -1304.16700997548378 | Eh |
| Kinetic Energy | 650.12926789120672 | Eh |
| Virial Ratio | 2.00601184162305 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.549859491 | 1.304641243 | -0.245218248 |
| y | 0.500559244 | -0.250965142 | 0.249594102 |
| z | 1.305002885 | -0.499980992 | 0.805021893 |
| μ [Debye] | 2.231127468 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -654.03774208 | Eh |
| Dispersion correction | -0.00164078 | Eh |
| Final Single Point Energy | -654.12319567 | Eh |
| CPCM Dielectric | -0.01663864 | Eh |
| Nuclear Repulsion | 958.69560147 | Eh |
| Zero point vibrational energy | 0.23540236 | Eh |
| <S^2> | 2.025 | (expected value: 2) |
| Total enthalpy | -653.8719048 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.02117499 | Eh |
| Rotational entropy | 0.01525975 | Eh |
| Translational entropy | 0.01986879 | Eh |
| Final entropy | 0.05734082 | Eh |
| Final Gibbs free energy | -653.92924562 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H28 | 1.083173 |
| C1 | H29 | 1.084216 |
| C1 | C2 | 1.464437 |
| C2 | C10 | 1.427350 |
| C2 | C3 | 1.509336 |
| C3 | H18 | 1.094192 |
| C3 | H19 | 1.087347 |
| C3 | C4 | 1.510399 |
| C4 | C9 | 1.328076 |
| C4 | C5 | 1.495547 |
| C5 | O8 | 1.208430 |
| C5 | O6 | 1.330550 |
| O6 | C7 | 1.430060 |
| C7 | H22 | 1.085635 |
| C7 | H20 | 1.088719 |
| C7 | H21 | 1.088758 |
| C9 | H23 | 1.083195 |
| C9 | H24 | 1.082381 |
| C10 | C15 | 1.416663 |
| C10 | C11 | 1.417783 |
| C11 | H25 | 1.083133 |
| C11 | C12 | 1.381589 |
| C12 | C13 | 1.393345 |
| C12 | H26 | 1.083032 |
| C13 | H27 | 1.082147 |
| C13 | C14 | 1.393836 |
| C14 | C15 | 1.382037 |
| C14 | H16 | 1.083097 |
| C15 | H17 | 1.080286 |
Solvation input
| CPCM Dielectric | -0.01441229784137Eh |
Parameters: |
|
| Epsilon | 36.7630 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| O | 1.8240 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -654.17892197827689 | Eh |
| Nuclear Repulsion | 950.35753097987345 | Eh |
| Electronic Energy | -1604.52204098781635 | Eh |
| One Electron Energy | -2772.83125048794227 | Eh |
| Two Electron Energy | 1168.30920950012592 | Eh |
| Potential Energy | -1305.67597910878385 | Eh |
| Kinetic Energy | 651.49705713050685 | Eh |
| Virial Ratio | 2.00411646502224 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.549859491 | 1.302764576 | -0.247094916 |
| y | 0.500559244 | -0.249520946 | 0.251038298 |
| z | 1.305002885 | -0.484926899 | 0.820075985 |
| μ [Debye] | 2.268618076 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -654.17892198 | Eh |
| Dispersion correction | -0.00164078 | Eh |
| Final Single Point Energy | -654.18056276 | Eh |
| CPCM Dielectric | -0.0144123 | Eh |
| Nuclear Repulsion | 950.35753098 | Eh |
| <S^2> | 2.027 | (expected value: 2) |
Report data
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