GENERAL INFO
| Title: | Cyphenothrin_RS_CONF6_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420154 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C9 | 1.424745 |
| O1 | C10 | 1.427659 |
| O2 | C16 | 1.425720 |
| O2 | C13 | 1.346444 |
| O3 | C13 | 1.205277 |
| O4 | C21 | 1.360217 |
| O4 | C24 | 1.371942 |
| N5 | C18 | 1.148213 |
| C6 | C9 | 1.496928 |
| C6 | H30 | 1.085404 |
| C6 | C7 | 1.487639 |
| C6 | C8 | 1.525647 |
| C7 | C12 | 1.510949 |
| C7 | C11 | 1.507958 |
| C7 | C8 | 1.522090 |
| C8 | H31 | 1.083412 |
| C8 | C13 | 1.467739 |
| C9 | H32 | 1.088431 |
| C9 | C10 | 1.464413 |
| C10 | C15 | 1.504527 |
| C10 | C14 | 1.504409 |
| C11 | H35 | 1.091523 |
| C11 | H33 | 1.086289 |
| C11 | H34 | 1.091743 |
| C12 | H38 | 1.091830 |
| C12 | H36 | 1.091648 |
| C12 | H37 | 1.090813 |
| C14 | H39 | 1.090802 |
| C14 | H41 | 1.092185 |
| C14 | H40 | 1.090652 |
| C15 | H43 | 1.092177 |
| C15 | H44 | 1.089257 |
| C15 | H42 | 1.091116 |
| C16 | H45 | 1.094105 |
| C16 | C17 | 1.510108 |
| C16 | C18 | 1.463945 |
| C17 | C20 | 1.389801 |
| C17 | C19 | 1.388716 |
| C19 | H46 | 1.082518 |
| C19 | C21 | 1.390263 |
| C20 | C22 | 1.386177 |
| C20 | H47 | 1.083292 |
| C21 | C23 | 1.389277 |
| C22 | C23 | 1.385477 |
| C22 | H48 | 1.081960 |
| C23 | H49 | 1.082828 |
| C24 | C26 | 1.386169 |
| C24 | C25 | 1.388965 |
| C25 | H50 | 1.083265 |
| C25 | C27 | 1.386951 |
| C26 | C28 | 1.388531 |
| C26 | H51 | 1.083127 |
| C27 | H52 | 1.082340 |
| C27 | C29 | 1.389343 |
| C28 | C29 | 1.387548 |
| C28 | H53 | 1.082383 |
| C29 | H54 | 1.082075 |
Solvation input
| CPCM Dielectric | -0.03343781Eh |
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 | -1285.32862877 | Eh |
| Nuclear Repulsion | 2799.10861552 | Eh |
| Electronic Energy | -4084.43724429 | Eh |
| One Electron Energy | -7312.00828451 | Eh |
| Two Electron Energy | 3227.57104022 | Eh |
| Potential Energy | -2565.00845492 | Eh |
| Kinetic Energy | 1279.67982614 | Eh |
| Virial Ratio | 2.00441423 | |
| Dispersion correction | -0.032365663 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.33263 | 14.36938 | 0.03675 |
| y | 15.10521 | -14.44026 | 0.66495 |
| z | -2.79778 | 2.84462 | 0.04684 |
| μ [Debye] | 1.69694 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32862877 | Eh |
| Final Single Point Energy | -1285.36099444 | |
| CPCM Dielectric | -0.03343781 | Eh |
| Nuclear Repulsion | 2799.10861552 | Eh |
| Dispersion correction | -0.032365663 | Eh |
Report data
This HTML file
