GENERAL INFO
| Title: | TS-IIc_T1_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478895 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C13H14O2 |
| Calculation type: | Single point |
| Method: | DFT ( M062X ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H16 | 1.080418 |
| C1 | H17 | 1.079304 |
| C1 | C2 | 1.395820 |
| C2 | C3 | 1.492836 |
| C2 | C10 | 1.490786 |
| C3 | H19 | 1.083883 |
| C3 | C4 | 1.491997 |
| C3 | H18 | 1.083001 |
| C4 | C5 | 1.465216 |
| C4 | C9 | 1.461976 |
| C5 | O8 | 1.214640 |
| C5 | O6 | 1.341985 |
| O6 | C7 | 1.428717 |
| C7 | H22 | 1.088975 |
| C7 | H21 | 1.085613 |
| C7 | H20 | 1.089056 |
| C9 | H23 | 1.082761 |
| C9 | H24 | 1.081475 |
| C10 | C11 | 1.393176 |
| C10 | C15 | 1.395931 |
| C11 | H25 | 1.082632 |
| C11 | C12 | 1.389998 |
| C12 | H26 | 1.082625 |
| C12 | C13 | 1.388475 |
| C13 | C14 | 1.390791 |
| C13 | H27 | 1.082462 |
| C14 | H28 | 1.082641 |
| C14 | C15 | 1.387207 |
| C15 | H29 | 1.083931 |
Solvation input
| CPCM Dielectric | -0.01391445488616Eh |
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 | -654.15312333075860 | Eh |
| Nuclear Repulsion | 960.63510205051750 | Eh |
| Electronic Energy | -1614.77429910580827 | Eh |
| One Electron Energy | -2793.32563692834992 | Eh |
| Two Electron Energy | 1178.55133782254165 | Eh |
| Potential Energy | -1305.61686462136549 | Eh |
| Kinetic Energy | 651.46374129060678 | Eh |
| Virial Ratio | 2.00412821446490 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.491383254 | -1.178715653 | -0.687332399 |
| y | 1.953997428 | -1.336918719 | 0.617078709 |
| z | -1.006010700 | 0.493308650 | -0.512702049 |
| μ [Debye] | 2.685268962 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -654.15312333 | Eh |
| Dispersion correction | -0.00149944 | Eh |
| Final Single Point Energy | -654.15462277 | Eh |
| CPCM Dielectric | -0.01391445 | Eh |
| Nuclear Repulsion | 960.63510205 | Eh |
| <S^2> | 2.03 | (expected value: 2) |
Report data
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