GENERAL INFO
| Title: | 1a_T1_conf1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478875 |
| 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 | C2 | 1.331267 |
| C1 | H17 | 1.082977 |
| C1 | H16 | 1.082724 |
| C2 | C3 | 1.515625 |
| C2 | C10 | 1.485889 |
| C3 | C4 | 1.499167 |
| C3 | H18 | 1.095327 |
| C3 | H19 | 1.090106 |
| C4 | C5 | 1.455772 |
| C4 | C9 | 1.456586 |
| C5 | O8 | 1.218417 |
| C5 | O6 | 1.341191 |
| O6 | C7 | 1.428944 |
| C7 | H20 | 1.088938 |
| C7 | H21 | 1.089050 |
| C7 | H22 | 1.085471 |
| C9 | H23 | 1.082956 |
| C9 | H24 | 1.082805 |
| C10 | C11 | 1.397951 |
| C10 | C15 | 1.397791 |
| C11 | H25 | 1.082858 |
| C11 | C12 | 1.387028 |
| C12 | H26 | 1.082742 |
| C12 | C13 | 1.390662 |
| C13 | C14 | 1.388480 |
| C13 | H27 | 1.082484 |
| C14 | C15 | 1.389307 |
| C14 | H28 | 1.082680 |
| C15 | H29 | 1.083240 |
Solvation input
| CPCM Dielectric | -0.01946180616834Eh |
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 | -654.06497257167086 | Eh |
| Nuclear Repulsion | 961.68977810545914 | Eh |
| Electronic Energy | -1616.32098788306803 | Eh |
| One Electron Energy | -2795.85864450886675 | Eh |
| Two Electron Energy | 1179.53765662579872 | Eh |
| Potential Energy | -1304.67751003264630 | Eh |
| Kinetic Energy | 650.61253746097532 | Eh |
| Virial Ratio | 2.00530643802864 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.096613299 | 0.024701791 | -0.071911508 |
| y | -0.500071375 | 0.493705162 | -0.006366213 |
| z | 2.530473214 | -1.426941440 | 1.103531773 |
| μ [Debye] | 2.810950687 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -654.06497257 | Eh |
| Dispersion correction | -0.00161642 | Eh |
| Final Single Point Energy | -654.12131162 | Eh |
| CPCM Dielectric | -0.01946181 | Eh |
| Nuclear Repulsion | 961.68977811 | Eh |
| Zero point vibrational energy | 0.23576881 | Eh |
| <S^2> | 2.009 | (expected value: 2) |
| Total enthalpy | -653.86971916 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.02114133 | Eh |
| Rotational entropy | 0.01529101 | Eh |
| Translational entropy | 0.01986879 | Eh |
| Final entropy | 0.05733842 | Eh |
| Final Gibbs free energy | -653.92705758 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.331267 |
| C1 | H17 | 1.082977 |
| C1 | H16 | 1.082724 |
| C2 | C3 | 1.515625 |
| C2 | C10 | 1.485889 |
| C3 | C4 | 1.499167 |
| C3 | H18 | 1.095327 |
| C3 | H19 | 1.090106 |
| C4 | C5 | 1.455772 |
| C4 | C9 | 1.456586 |
| C5 | O8 | 1.218417 |
| C5 | O6 | 1.341191 |
| O6 | C7 | 1.428944 |
| C7 | H20 | 1.088938 |
| C7 | H21 | 1.089050 |
| C7 | H22 | 1.085471 |
| C9 | H23 | 1.082956 |
| C9 | H24 | 1.082805 |
| C10 | C11 | 1.397951 |
| C10 | C15 | 1.397791 |
| C11 | H25 | 1.082858 |
| C11 | C12 | 1.387028 |
| C12 | H26 | 1.082742 |
| C12 | C13 | 1.390662 |
| C13 | C14 | 1.388480 |
| C13 | H27 | 1.082484 |
| C14 | C15 | 1.389307 |
| C14 | H28 | 1.082680 |
| C15 | H29 | 1.083240 |
Solvation input
| CPCM Dielectric | -0.01672824837004Eh |
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 | -654.17701445646514 | Eh |
| Nuclear Repulsion | 947.26506398805395 | Eh |
| Electronic Energy | -1601.42534776185016 | Eh |
| One Electron Energy | -2766.62276571988832 | Eh |
| Two Electron Energy | 1165.19741795803816 | Eh |
| Potential Energy | -1305.66564315002825 | Eh |
| Kinetic Energy | 651.48862869356321 | Eh |
| Virial Ratio | 2.00412652753171 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.096613299 | 0.027245858 | -0.069367442 |
| y | -0.500071375 | 0.489960514 | -0.010110861 |
| z | 2.530473214 | -1.406152471 | 1.124320743 |
| μ [Debye] | 2.863345549 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -654.17701446 | Eh |
| Dispersion correction | -0.00161642 | Eh |
| Final Single Point Energy | -654.17863087 | Eh |
| CPCM Dielectric | -0.01672825 | Eh |
| Nuclear Repulsion | 947.26506399 | Eh |
| <S^2> | 2.009 | (expected value: 2) |
Report data
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