GENERAL INFO
| Title: | Tetramethrin_RR_CONF76_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/414894 |
| 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 | C12 | 1.340282 |
| O1 | C14 | 1.419387 |
| O2 | C12 | 1.206088 |
| O3 | C23 | 1.202704 |
| O4 | C24 | 1.204269 |
| N5 | C24 | 1.388997 |
| N5 | C14 | 1.427428 |
| N5 | C23 | 1.391454 |
| C6 | C7 | 1.498297 |
| C6 | C9 | 1.508527 |
| C6 | C10 | 1.510143 |
| C6 | C8 | 1.521009 |
| C7 | C8 | 1.517788 |
| C7 | H25 | 1.085186 |
| C7 | C11 | 1.476587 |
| C8 | C12 | 1.472318 |
| C8 | H26 | 1.084573 |
| C9 | H29 | 1.091801 |
| C9 | H27 | 1.087333 |
| C9 | H28 | 1.091908 |
| C10 | H30 | 1.092054 |
| C10 | H32 | 1.091793 |
| C10 | H31 | 1.089114 |
| C11 | H33 | 1.086213 |
| C11 | C13 | 1.336965 |
| C13 | C16 | 1.497942 |
| C13 | C15 | 1.499654 |
| C14 | H35 | 1.089740 |
| C14 | H34 | 1.087319 |
| C15 | H36 | 1.093433 |
| C15 | H37 | 1.093358 |
| C15 | H38 | 1.090143 |
| C16 | H41 | 1.088251 |
| C16 | H40 | 1.093200 |
| C16 | H39 | 1.093228 |
| C17 | C23 | 1.485086 |
| C17 | C19 | 1.483050 |
| C17 | C18 | 1.333065 |
| C18 | C20 | 1.483249 |
| C18 | C24 | 1.483407 |
| C19 | C21 | 1.530145 |
| C19 | H42 | 1.094857 |
| C19 | H43 | 1.092882 |
| C20 | C22 | 1.529744 |
| C20 | H44 | 1.094684 |
| C20 | H45 | 1.092518 |
| C21 | C22 | 1.528542 |
| C21 | H47 | 1.093761 |
| C21 | H46 | 1.090918 |
| C22 | H48 | 1.091203 |
| C22 | H49 | 1.094108 |
Solvation input
| CPCM Dielectric | -0.03315859Eh |
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 | -1094.88025056 | Eh |
| Nuclear Repulsion | 2089.07597389 | Eh |
| Electronic Energy | -3183.95622445 | Eh |
| One Electron Energy | -5640.82183616 | Eh |
| Two Electron Energy | 2456.86561171 | Eh |
| Potential Energy | -2184.92371583 | Eh |
| Kinetic Energy | 1090.04346527 | Eh |
| Virial Ratio | 2.00443724 | |
| Dispersion correction | -0.022464086 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.37128 | 20.69719 | 0.32591 |
| y | -16.81931 | 15.69640 | -1.12291 |
| z | -8.43717 | 8.60240 | 0.16523 |
| μ [Debye] | 3.00154 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.88025056 | Eh |
| Final Single Point Energy | -1094.90271465 | |
| CPCM Dielectric | -0.03315859 | Eh |
| Nuclear Repulsion | 2089.07597389 | Eh |
| Dispersion correction | -0.022464086 | Eh |
Report data
This HTML file
