GENERAL INFO
| Title: | Cyphenothrin_RS_CONF63_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413336 |
| 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 | C10 | 1.427309 |
| O1 | C9 | 1.425089 |
| O2 | C13 | 1.351739 |
| O2 | C16 | 1.414016 |
| O3 | C13 | 1.203569 |
| O4 | C24 | 1.370684 |
| O4 | C21 | 1.360967 |
| N5 | C18 | 1.147936 |
| C6 | H30 | 1.085552 |
| C6 | C7 | 1.487482 |
| C6 | C9 | 1.496631 |
| C6 | C8 | 1.522185 |
| C7 | C12 | 1.509876 |
| C7 | C8 | 1.524734 |
| C7 | C11 | 1.508230 |
| C8 | H31 | 1.083716 |
| C8 | C13 | 1.467083 |
| C9 | H32 | 1.088602 |
| C9 | C10 | 1.463624 |
| C10 | C14 | 1.504698 |
| C10 | C15 | 1.504397 |
| C11 | H35 | 1.086613 |
| C11 | H34 | 1.091385 |
| C11 | H33 | 1.091469 |
| C12 | H36 | 1.090497 |
| C12 | H37 | 1.091814 |
| C12 | H38 | 1.091664 |
| C14 | H40 | 1.091949 |
| C14 | H41 | 1.090818 |
| C14 | H39 | 1.090707 |
| C15 | H44 | 1.090187 |
| C15 | H43 | 1.088718 |
| C15 | H42 | 1.091328 |
| C16 | C18 | 1.466199 |
| C16 | H45 | 1.095025 |
| C16 | C17 | 1.516779 |
| C17 | C19 | 1.389160 |
| C17 | C20 | 1.388256 |
| C19 | H46 | 1.080949 |
| C19 | C21 | 1.388520 |
| C20 | C22 | 1.387704 |
| C20 | H47 | 1.082955 |
| C21 | C23 | 1.389473 |
| C22 | C23 | 1.384093 |
| C22 | H48 | 1.082058 |
| C23 | H49 | 1.082811 |
| C24 | C26 | 1.389814 |
| C24 | C25 | 1.386863 |
| C25 | H50 | 1.083191 |
| C25 | C27 | 1.388083 |
| C26 | C28 | 1.387286 |
| C26 | H51 | 1.083105 |
| C27 | C29 | 1.387588 |
| C27 | H52 | 1.082465 |
| C28 | C29 | 1.389336 |
| C28 | H53 | 1.082488 |
| C29 | H54 | 1.082094 |
Solvation input
| CPCM Dielectric | -0.03353424Eh |
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 | -1285.32728975 | Eh |
| Nuclear Repulsion | 2801.65904125 | Eh |
| Electronic Energy | -4086.98633099 | Eh |
| One Electron Energy | -7316.57592608 | Eh |
| Two Electron Energy | 3229.58959509 | Eh |
| Potential Energy | -2565.00124880 | Eh |
| Kinetic Energy | 1279.67395906 | Eh |
| Virial Ratio | 2.00441779 | |
| Dispersion correction | -0.031599867 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.40719 | 12.14394 | 0.73676 |
| y | 19.35331 | -18.50448 | 0.84883 |
| z | 2.13015 | -2.62942 | -0.49927 |
| μ [Debye] | 3.12610 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32728975 | Eh |
| Final Single Point Energy | -1285.35888961 | |
| CPCM Dielectric | -0.03353424 | Eh |
| Nuclear Repulsion | 2801.65904125 | Eh |
| Dispersion correction | -0.031599867 | Eh |
Report data
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