GENERAL INFO
| Title: | Tetramethrin_RS_CONF160_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/464487 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C12 | 1.345645 |
| O1 | C14 | 1.420506 |
| O2 | C12 | 1.205101 |
| O3 | C23 | 1.204373 |
| O4 | C24 | 1.203987 |
| N5 | C14 | 1.424886 |
| N5 | C23 | 1.388831 |
| N5 | C24 | 1.388810 |
| C6 | C10 | 1.508757 |
| C6 | C8 | 1.518122 |
| C6 | C9 | 1.511108 |
| C6 | C7 | 1.487948 |
| C7 | C8 | 1.533121 |
| C7 | H25 | 1.087266 |
| C7 | C11 | 1.484577 |
| C8 | C12 | 1.469489 |
| C8 | H26 | 1.083678 |
| C9 | H28 | 1.092018 |
| C9 | H27 | 1.090934 |
| C9 | H29 | 1.091901 |
| C10 | H32 | 1.092028 |
| C10 | H30 | 1.085873 |
| C10 | H31 | 1.091657 |
| C11 | C13 | 1.335259 |
| C11 | H33 | 1.086283 |
| C13 | C15 | 1.497906 |
| C13 | C16 | 1.497396 |
| C14 | H35 | 1.087822 |
| C14 | H34 | 1.088474 |
| C15 | H37 | 1.090053 |
| C15 | H38 | 1.093486 |
| C15 | H36 | 1.093352 |
| C16 | H40 | 1.092639 |
| C16 | H39 | 1.092674 |
| C16 | H41 | 1.088046 |
| C17 | C19 | 1.483007 |
| C17 | C23 | 1.483916 |
| C17 | C18 | 1.333614 |
| C18 | C24 | 1.484560 |
| C18 | C20 | 1.482589 |
| C19 | H42 | 1.092544 |
| C19 | H43 | 1.094554 |
| C19 | C21 | 1.529952 |
| C20 | H44 | 1.092621 |
| C20 | H45 | 1.094675 |
| C20 | C22 | 1.529781 |
| C21 | H46 | 1.093761 |
| C21 | C22 | 1.527410 |
| C21 | H47 | 1.090859 |
| C22 | H48 | 1.093722 |
| C22 | H49 | 1.090805 |
Solvation input
| CPCM Dielectric | -0.03236695Eh |
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 | -1094.87595838 | Eh |
| Nuclear Repulsion | 2094.81336560 | Eh |
| Electronic Energy | -3189.68932398 | Eh |
| One Electron Energy | -5652.36920477 | Eh |
| Two Electron Energy | 2462.67988079 | Eh |
| Potential Energy | -2184.93183113 | Eh |
| Kinetic Energy | 1090.05587274 | Eh |
| Virial Ratio | 2.00442187 | |
| Dispersion correction | -0.023445196 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.20269 | -16.27591 | -1.07322 |
| y | 1.95787 | -3.04340 | -1.08553 |
| z | 6.08495 | -5.08592 | 0.99903 |
| μ [Debye] | 4.63711 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87595838 | Eh |
| Final Single Point Energy | -1094.89940358 | |
| CPCM Dielectric | -0.03236695 | Eh |
| Nuclear Repulsion | 2094.8133656 | Eh |
| Dispersion correction | -0.023445196 | Eh |
Report data
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