GENERAL INFO
| Title: | Cyphenothrin_RR_CONF131_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420595 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.418946 |
| O1 | C11 | 1.343644 |
| O2 | C11 | 1.206139 |
| O3 | C20 | 1.362671 |
| O3 | C23 | 1.368691 |
| N4 | C17 | 1.148227 |
| C5 | C8 | 1.509761 |
| C5 | C9 | 1.510787 |
| C5 | C6 | 1.488580 |
| C5 | C7 | 1.522453 |
| C6 | H29 | 1.086380 |
| C6 | C10 | 1.483967 |
| C6 | C7 | 1.526165 |
| C7 | C11 | 1.468362 |
| C7 | H30 | 1.084051 |
| C8 | H31 | 1.092027 |
| C8 | H32 | 1.091740 |
| C8 | H33 | 1.087480 |
| C9 | H34 | 1.092009 |
| C9 | H35 | 1.089931 |
| C9 | H36 | 1.091573 |
| C10 | C12 | 1.336151 |
| C10 | H37 | 1.086038 |
| C12 | C13 | 1.499594 |
| C12 | C14 | 1.497010 |
| C13 | H38 | 1.089530 |
| C13 | H39 | 1.091809 |
| C13 | H40 | 1.093431 |
| C14 | H42 | 1.093290 |
| C14 | H41 | 1.093607 |
| C14 | H43 | 1.090103 |
| C15 | C17 | 1.465062 |
| C15 | H44 | 1.094654 |
| C15 | C16 | 1.511387 |
| C16 | C19 | 1.386138 |
| C16 | C18 | 1.390523 |
| C18 | H45 | 1.083613 |
| C18 | C20 | 1.387381 |
| C19 | H46 | 1.082493 |
| C19 | C21 | 1.387923 |
| C20 | C22 | 1.390204 |
| C21 | C22 | 1.384488 |
| C21 | H47 | 1.081910 |
| C22 | H48 | 1.082741 |
| C23 | C25 | 1.389433 |
| C23 | C24 | 1.387954 |
| C24 | H49 | 1.082898 |
| C24 | C26 | 1.387275 |
| C25 | H50 | 1.082855 |
| C25 | C27 | 1.387587 |
| C26 | H51 | 1.082394 |
| C26 | C28 | 1.387923 |
| C27 | H52 | 1.082362 |
| C27 | C28 | 1.388429 |
| C28 | H53 | 1.081956 |
Solvation input
| CPCM Dielectric | -0.03028203Eh |
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 | -1210.10297326 | Eh |
| Nuclear Repulsion | 2584.19160450 | Eh |
| Electronic Energy | -3794.29457776 | Eh |
| One Electron Energy | -6779.49227972 | Eh |
| Two Electron Energy | 2985.19770196 | Eh |
| Potential Energy | -2414.81840433 | Eh |
| Kinetic Energy | 1204.71543108 | Eh |
| Virial Ratio | 2.00447205 | |
| Dispersion correction | -0.029411669 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.58972 | -24.46834 | 1.12138 |
| y | 10.43565 | -10.54831 | -0.11266 |
| z | -4.69149 | 4.12262 | -0.56887 |
| μ [Debye] | 3.20892 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10297326 | Eh |
| Final Single Point Energy | -1210.13238493 | |
| CPCM Dielectric | -0.03028203 | Eh |
| Nuclear Repulsion | 2584.1916045 | Eh |
| Dispersion correction | -0.029411669 | Eh |
Report data
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