GENERAL INFO
| Title: | TS-IId_T1_neb_ts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478891 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C13H14O2 |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( M062X ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.374530 |
| C1 | H29 | 1.081057 |
| C1 | H28 | 1.081702 |
| C2 | C10 | 1.483214 |
| C2 | C3 | 1.504776 |
| C3 | H19 | 1.082920 |
| C3 | C4 | 1.487729 |
| C3 | H18 | 1.086372 |
| C4 | C5 | 1.444330 |
| C4 | C9 | 1.464522 |
| C5 | O8 | 1.224125 |
| C5 | O6 | 1.346744 |
| O6 | C7 | 1.425470 |
| C7 | H22 | 1.086250 |
| C7 | H20 | 1.088782 |
| C7 | H21 | 1.091693 |
| C9 | H24 | 1.078366 |
| C9 | H23 | 1.080007 |
| C10 | C15 | 1.395230 |
| C10 | C11 | 1.396725 |
| C11 | H25 | 1.083883 |
| C11 | C12 | 1.388071 |
| C12 | C13 | 1.390065 |
| C12 | H26 | 1.082666 |
| C13 | C14 | 1.390237 |
| C13 | H27 | 1.082581 |
| C14 | C15 | 1.387634 |
| C14 | H16 | 1.082738 |
| C15 | H17 | 1.083121 |
Solvation input
| CPCM Dielectric | -0.01654473783461Eh |
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 | -654.01214684504703 | Eh |
| Nuclear Repulsion | 913.52924784223057 | Eh |
| Electronic Energy | -1567.52484461331255 | Eh |
| One Electron Energy | -2699.14376540578996 | Eh |
| Two Electron Energy | 1131.61892079247741 | Eh |
| Potential Energy | -1304.89146747186601 | Eh |
| Kinetic Energy | 650.87932062681898 | Eh |
| Virial Ratio | 2.00481322131299 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.058375704 | 0.858010708 | -0.200364997 |
| y | 0.350063250 | -0.000633725 | 0.349429525 |
| z | 1.858398386 | -0.191595866 | 1.666802520 |
| μ [Debye] | 4.358629798 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -654.01214685 | Eh |
| Dispersion correction | -0.0016572 | Eh |
| Final Single Point Energy | -654.09914038 | Eh |
| CPCM Dielectric | -0.01654474 | Eh |
| Nuclear Repulsion | 913.52924784 | Eh |
| Zero point vibrational energy | 0.23420449 | Eh |
| <S^2> | 2.017 | (expected value: 2) |
| Total enthalpy | -653.84963033 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.01983257 | Eh |
| Rotational entropy | 0.01500689 | Eh |
| Translational entropy | 0.01986879 | Eh |
| Final entropy | 0.05574555 | Eh |
| Final Gibbs free energy | -653.90537587 | Eh |
Report data
This HTML file
