GENERAL INFO
| Title: | Tetramethrin_RR_CONF163_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/464236 |
| 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 | C14 | 1.422844 |
| O1 | C12 | 1.340482 |
| O2 | C12 | 1.206375 |
| O3 | C23 | 1.203764 |
| O4 | C24 | 1.204073 |
| N5 | C14 | 1.423518 |
| N5 | C23 | 1.389585 |
| N5 | C24 | 1.388969 |
| C6 | C10 | 1.508403 |
| C6 | C8 | 1.523459 |
| C6 | C9 | 1.507992 |
| C6 | C7 | 1.496989 |
| C7 | H25 | 1.086855 |
| C7 | C11 | 1.485735 |
| C7 | C8 | 1.509623 |
| C8 | H26 | 1.084844 |
| C8 | C12 | 1.473459 |
| C9 | H27 | 1.092244 |
| C9 | H29 | 1.092237 |
| C9 | H28 | 1.087896 |
| C10 | H32 | 1.091992 |
| C10 | H30 | 1.092524 |
| C10 | H31 | 1.089947 |
| C11 | C13 | 1.335556 |
| C11 | H33 | 1.086438 |
| C13 | C15 | 1.497892 |
| C13 | C16 | 1.498102 |
| C14 | H34 | 1.088814 |
| C14 | H35 | 1.088265 |
| C15 | H38 | 1.090063 |
| C15 | H36 | 1.093330 |
| C15 | H37 | 1.093428 |
| C16 | H40 | 1.089056 |
| C16 | H39 | 1.093207 |
| C16 | H41 | 1.093426 |
| C17 | C23 | 1.485827 |
| C17 | C19 | 1.483452 |
| C17 | C18 | 1.333844 |
| C18 | C24 | 1.483318 |
| C18 | C20 | 1.482797 |
| C19 | H43 | 1.092659 |
| C19 | H42 | 1.094965 |
| C19 | C21 | 1.530349 |
| C20 | C22 | 1.530024 |
| C20 | H45 | 1.092715 |
| C20 | H44 | 1.094924 |
| C21 | C22 | 1.528678 |
| C21 | H46 | 1.091053 |
| C21 | H47 | 1.093799 |
| C22 | H48 | 1.091048 |
| C22 | H49 | 1.093795 |
Solvation input
| CPCM Dielectric | -0.03074929Eh |
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 | -1094.87906096 | Eh |
| Nuclear Repulsion | 2044.09171554 | Eh |
| Electronic Energy | -3138.97077651 | Eh |
| One Electron Energy | -5550.46574453 | Eh |
| Two Electron Energy | 2411.49496802 | Eh |
| Potential Energy | -2184.91279560 | Eh |
| Kinetic Energy | 1090.03373464 | Eh |
| Virial Ratio | 2.00444512 | |
| Dispersion correction | -0.022476150 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.78870 | 23.75824 | 0.96954 |
| y | -13.54472 | 12.57833 | -0.96639 |
| z | 7.59228 | -6.37379 | 1.21849 |
| μ [Debye] | 4.65825 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87906096 | Eh |
| Final Single Point Energy | -1094.90153711 | |
| CPCM Dielectric | -0.03074929 | Eh |
| Nuclear Repulsion | 2044.09171554 | Eh |
| Dispersion correction | -0.022476150 | Eh |
Report data
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