GENERAL INFO
| Title: | Tetramethrin_RR_CONF228_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/464258 |
| 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 | 1.332044 |
| O1 | C14 | 1.426887 |
| O2 | C12 | 1.209555 |
| O3 | C23 | 1.203749 |
| O4 | C24 | 1.203481 |
| N5 | C23 | 1.390927 |
| N5 | C14 | 1.419024 |
| N5 | C24 | 1.391126 |
| C6 | C7 | 1.498751 |
| C6 | C10 | 1.510650 |
| C6 | C8 | 1.519329 |
| C6 | C9 | 1.509844 |
| C7 | C8 | 1.520855 |
| C7 | C11 | 1.474775 |
| C7 | H25 | 1.084374 |
| C8 | C12 | 1.474052 |
| C8 | H26 | 1.084688 |
| C9 | H28 | 1.091926 |
| C9 | H29 | 1.091731 |
| C9 | H27 | 1.087214 |
| C10 | H30 | 1.089337 |
| C10 | H31 | 1.091881 |
| C10 | H32 | 1.092093 |
| C11 | C13 | 1.336711 |
| C11 | H33 | 1.085862 |
| C13 | C15 | 1.497860 |
| C13 | C16 | 1.506681 |
| C14 | H35 | 1.089640 |
| C14 | H34 | 1.089522 |
| C15 | H37 | 1.093684 |
| C15 | H38 | 1.090206 |
| C15 | H36 | 1.093741 |
| C16 | H41 | 1.092353 |
| C16 | H39 | 1.091471 |
| C16 | H40 | 1.090160 |
| C17 | C23 | 1.483463 |
| C17 | C19 | 1.483418 |
| C17 | C18 | 1.333699 |
| C18 | C24 | 1.484258 |
| C18 | C20 | 1.483220 |
| C19 | H42 | 1.094926 |
| C19 | H43 | 1.092593 |
| C19 | C21 | 1.529777 |
| C20 | H45 | 1.092659 |
| C20 | H44 | 1.094719 |
| C20 | C22 | 1.530230 |
| C21 | C22 | 1.528161 |
| C21 | H47 | 1.093624 |
| C21 | H46 | 1.090781 |
| C22 | H48 | 1.090843 |
| C22 | H49 | 1.093907 |
Solvation input
| CPCM Dielectric | -0.03146252Eh |
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 | -1094.87842830 | Eh |
| Nuclear Repulsion | 2099.42546338 | Eh |
| Electronic Energy | -3194.30389167 | Eh |
| One Electron Energy | -5660.44730530 | Eh |
| Two Electron Energy | 2466.14341363 | Eh |
| Potential Energy | -2184.90868476 | Eh |
| Kinetic Energy | 1090.03025646 | Eh |
| Virial Ratio | 2.00444774 | |
| Dispersion correction | -0.023007276 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.59748 | 14.03583 | 1.43835 |
| y | -16.95509 | 15.17237 | -1.78272 |
| z | -13.91161 | 12.34190 | -1.56971 |
| μ [Debye] | 7.05821 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.8784283 | Eh |
| Final Single Point Energy | -1094.90143557 | |
| CPCM Dielectric | -0.03146252 | Eh |
| Nuclear Repulsion | 2099.42546338 | Eh |
| Dispersion correction | -0.023007276 | Eh |
Report data
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