GENERAL INFO
| Title: | IId_T1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478886 |
| 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 | H16 | 1.083087 |
| C1 | H17 | 1.081400 |
| C1 | C2 | 1.485089 |
| C2 | C10 | 1.507883 |
| C2 | C5 | 1.567997 |
| C2 | C3 | 1.583674 |
| C3 | H19 | 1.090857 |
| C3 | H18 | 1.095095 |
| C3 | C4 | 1.486644 |
| C4 | C6 | 1.433804 |
| C4 | C5 | 1.488426 |
| C5 | H21 | 1.091063 |
| C5 | H20 | 1.094483 |
| C6 | O7 | 1.343363 |
| C6 | O9 | 1.219958 |
| O7 | C8 | 1.428687 |
| C8 | H23 | 1.089192 |
| C8 | H22 | 1.085505 |
| C8 | H24 | 1.089185 |
| C10 | C11 | 1.392973 |
| C10 | C15 | 1.392501 |
| C11 | C12 | 1.389150 |
| C11 | H25 | 1.084526 |
| C12 | C13 | 1.390080 |
| C12 | H26 | 1.082825 |
| C13 | C14 | 1.389592 |
| C13 | H27 | 1.082530 |
| C14 | C15 | 1.389790 |
| C14 | H28 | 1.082832 |
| C15 | H29 | 1.084399 |
Solvation input
| CPCM Dielectric | -0.01602931746148Eh |
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 | -654.08711138965157 | Eh |
| Nuclear Repulsion | 948.84909723835290 | Eh |
| Electronic Energy | -1602.92018117969315 | Eh |
| One Electron Energy | -2769.97941696576891 | Eh |
| Two Electron Energy | 1167.05923578607576 | Eh |
| Potential Energy | -1304.67092211532872 | Eh |
| Kinetic Energy | 650.58381072567727 | Eh |
| Virial Ratio | 2.00538485681048 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.307454604 | 1.092789766 | -0.214664838 |
| y | 0.875977375 | -1.013476888 | -0.137499513 |
| z | -2.220537356 | 1.179060658 | -1.041476699 |
| μ [Debye] | 2.725372689 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -654.08711139 | Eh |
| Dispersion correction | -0.00130849 | Eh |
| Final Single Point Energy | -654.11149098 | Eh |
| CPCM Dielectric | -0.01602932 | Eh |
| Nuclear Repulsion | 948.84909724 | Eh |
| Zero point vibrational energy | 0.2356985 | Eh |
| <S^2> | 2.013 | (expected value: 2) |
| Total enthalpy | -653.86028086 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.02059506 | Eh |
| Rotational entropy | 0.01534489 | Eh |
| Translational entropy | 0.01986879 | Eh |
| Final entropy | 0.05684603 | Eh |
| Final Gibbs free energy | -653.91712689 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H16 | 1.083087 |
| C1 | H17 | 1.081400 |
| C1 | C2 | 1.485089 |
| C2 | C10 | 1.507883 |
| C2 | C5 | 1.567997 |
| C2 | C3 | 1.583674 |
| C3 | H19 | 1.090857 |
| C3 | H18 | 1.095095 |
| C3 | C4 | 1.486644 |
| C4 | C6 | 1.433804 |
| C4 | C5 | 1.488426 |
| C5 | H21 | 1.091063 |
| C5 | H20 | 1.094483 |
| C6 | O7 | 1.343363 |
| C6 | O9 | 1.219958 |
| O7 | C8 | 1.428687 |
| C8 | H23 | 1.089192 |
| C8 | H22 | 1.085505 |
| C8 | H24 | 1.089185 |
| C10 | C11 | 1.392973 |
| C10 | C15 | 1.392501 |
| C11 | C12 | 1.389150 |
| C11 | H25 | 1.084526 |
| C12 | C13 | 1.390080 |
| C12 | H26 | 1.082825 |
| C13 | C14 | 1.389592 |
| C13 | H27 | 1.082530 |
| C14 | C15 | 1.389790 |
| C14 | H28 | 1.082832 |
| C15 | H29 | 1.084399 |
Solvation input
| CPCM Dielectric | -0.01597930028802Eh |
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 | -654.16755753349753 | Eh |
| Nuclear Repulsion | 927.77233383035320 | Eh |
| Electronic Energy | -1581.92391960582631 | Eh |
| One Electron Energy | -2727.36708492833895 | Eh |
| Two Electron Energy | 1145.44316532251264 | Eh |
| Potential Energy | -1305.64703722110380 | Eh |
| Kinetic Energy | 651.47947968760639 | Eh |
| Virial Ratio | 2.00412611283962 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.307454604 | 1.090087080 | -0.217367524 |
| y | 0.875977375 | -1.009032331 | -0.133054956 |
| z | -2.220537356 | 1.163766344 | -1.056771012 |
| μ [Debye] | 2.763107733 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -654.16755753 | Eh |
| Dispersion correction | -0.00130849 | Eh |
| Final Single Point Energy | -654.16886602 | Eh |
| CPCM Dielectric | -0.0159793 | Eh |
| Nuclear Repulsion | 927.77233383 | Eh |
| <S^2> | 2.013 | (expected value: 2) |
Report data
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