GENERAL INFO
| Title: | Tetramethrin_RR_CONF94_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444030 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C14 | 1.422187 |
| O1 | C12 | 1.340722 |
| O2 | C12 | 1.206171 |
| O3 | C23 | 1.204671 |
| O4 | C24 | 1.203613 |
| N5 | C23 | 1.388861 |
| N5 | C14 | 1.424643 |
| N5 | C24 | 1.389790 |
| C6 | C7 | 1.499644 |
| C6 | C9 | 1.509083 |
| C6 | C10 | 1.509707 |
| C6 | C8 | 1.521215 |
| C7 | C8 | 1.515340 |
| C7 | H25 | 1.084509 |
| C7 | C11 | 1.475445 |
| C8 | H26 | 1.084596 |
| C8 | C12 | 1.473219 |
| C9 | H27 | 1.087754 |
| C9 | H29 | 1.092347 |
| C9 | H28 | 1.091961 |
| C10 | H31 | 1.089256 |
| C10 | H32 | 1.091874 |
| C10 | H30 | 1.092084 |
| C11 | C13 | 1.337390 |
| C11 | H33 | 1.086127 |
| C13 | C15 | 1.499697 |
| C13 | C16 | 1.498564 |
| C14 | H35 | 1.088521 |
| C14 | H34 | 1.088138 |
| C15 | H36 | 1.090117 |
| C15 | H37 | 1.093590 |
| C15 | H38 | 1.093475 |
| C16 | H39 | 1.088218 |
| C16 | H41 | 1.093458 |
| C16 | H40 | 1.092691 |
| C17 | C19 | 1.483187 |
| C17 | C23 | 1.483778 |
| C17 | C18 | 1.333870 |
| C18 | C20 | 1.482947 |
| C18 | C24 | 1.484834 |
| C19 | H42 | 1.094887 |
| C19 | H43 | 1.092714 |
| C19 | C21 | 1.529716 |
| C20 | H44 | 1.094939 |
| C20 | H45 | 1.092698 |
| C20 | C22 | 1.530121 |
| C21 | H46 | 1.090891 |
| C21 | H47 | 1.093861 |
| C21 | C22 | 1.528157 |
| C22 | H49 | 1.093810 |
| C22 | H48 | 1.090940 |
Solvation input
| CPCM Dielectric | -0.03067217Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1094.87976484 | Eh |
| Nuclear Repulsion | 2062.14849097 | Eh |
| Electronic Energy | -3157.02825581 | Eh |
| One Electron Energy | -5586.58494193 | Eh |
| Two Electron Energy | 2429.55668612 | Eh |
| Potential Energy | -2184.91930233 | Eh |
| Kinetic Energy | 1090.03953749 | Eh |
| Virial Ratio | 2.00444041 | |
| Dispersion correction | -0.022424717 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.02621 | 23.06524 | 1.03903 |
| y | 13.79452 | -12.27906 | 1.51546 |
| z | 3.84395 | -2.84763 | 0.99632 |
| μ [Debye] | 5.31282 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87976484 | Eh |
| Final Single Point Energy | -1094.90218956 | |
| CPCM Dielectric | -0.03067217 | Eh |
| Nuclear Repulsion | 2062.14849097 | Eh |
| Dispersion correction | -0.022424717 | Eh |
Report data
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