GENERAL INFO
| Title: | Cyphenothrin_RS_CONF120_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458974 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C24H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C9 | 1.426112 |
| O1 | C10 | 1.423190 |
| O2 | C13 | 1.347910 |
| O2 | C16 | 1.418955 |
| O3 | C13 | 1.204492 |
| O4 | C24 | 1.369480 |
| O4 | C21 | 1.363205 |
| N5 | C18 | 1.148471 |
| C6 | C9 | 1.495303 |
| C6 | H30 | 1.085813 |
| C6 | C7 | 1.490411 |
| C6 | C8 | 1.523953 |
| C7 | C12 | 1.510372 |
| C7 | C8 | 1.519962 |
| C7 | C11 | 1.509599 |
| C8 | C13 | 1.468961 |
| C8 | H31 | 1.083281 |
| C9 | C10 | 1.468888 |
| C9 | H32 | 1.087446 |
| C10 | C15 | 1.504995 |
| C10 | C14 | 1.505950 |
| C11 | H34 | 1.085877 |
| C11 | H33 | 1.091604 |
| C11 | H35 | 1.091090 |
| C12 | H36 | 1.091878 |
| C12 | H38 | 1.090604 |
| C12 | H37 | 1.091701 |
| C14 | H39 | 1.090516 |
| C14 | H40 | 1.092103 |
| C14 | H41 | 1.091048 |
| C15 | H42 | 1.091478 |
| C15 | H44 | 1.089618 |
| C15 | H43 | 1.091984 |
| C16 | H45 | 1.095128 |
| C16 | C18 | 1.464589 |
| C16 | C17 | 1.512577 |
| C17 | C20 | 1.386714 |
| C17 | C19 | 1.388161 |
| C19 | H46 | 1.083512 |
| C19 | C21 | 1.387750 |
| C20 | C22 | 1.387499 |
| C20 | H47 | 1.082716 |
| C21 | C23 | 1.388912 |
| C22 | H48 | 1.081990 |
| C22 | C23 | 1.385413 |
| C23 | H49 | 1.082695 |
| C24 | C25 | 1.387486 |
| C24 | C26 | 1.390563 |
| C25 | C27 | 1.387764 |
| C25 | H50 | 1.082981 |
| C26 | H51 | 1.083561 |
| C26 | C28 | 1.386914 |
| C27 | C29 | 1.387849 |
| C27 | H52 | 1.082394 |
| C28 | C29 | 1.388633 |
| C28 | H53 | 1.082089 |
| C29 | H54 | 1.081979 |
Solvation input
| CPCM Dielectric | -0.03721715Eh |
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 | -1285.32609889 | Eh |
| Nuclear Repulsion | 2799.35259346 | Eh |
| Electronic Energy | -4084.67869235 | Eh |
| One Electron Energy | -7312.27259071 | Eh |
| Two Electron Energy | 3227.59389836 | Eh |
| Potential Energy | -2565.00023906 | Eh |
| Kinetic Energy | 1279.67414017 | Eh |
| Virial Ratio | 2.00441672 | |
| Dispersion correction | -0.031219942 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.69173 | 14.81300 | 0.12127 |
| y | 28.16990 | -26.42692 | 1.74298 |
| z | -4.93759 | 4.33998 | -0.59762 |
| μ [Debye] | 4.69361 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32609889 | Eh |
| Final Single Point Energy | -1285.35731883 | |
| CPCM Dielectric | -0.03721715 | Eh |
| Nuclear Repulsion | 2799.35259346 | Eh |
| Dispersion correction | -0.031219942 | Eh |
Report data
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