GENERAL INFO
| Title: | Cyphenothrin_RR_CONF443_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413654 |
| 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 | C11 | 1.348150 |
| O1 | C15 | 1.416437 |
| O2 | C11 | 1.204117 |
| O3 | C23 | 1.371172 |
| O3 | C20 | 1.363964 |
| N4 | C17 | 1.148261 |
| C5 | C9 | 1.509787 |
| C5 | C7 | 1.521519 |
| C5 | C8 | 1.509393 |
| C5 | C6 | 1.496539 |
| C6 | H29 | 1.084687 |
| C6 | C10 | 1.475803 |
| C6 | C7 | 1.520823 |
| C7 | C11 | 1.467986 |
| C7 | H30 | 1.084277 |
| C8 | H33 | 1.092011 |
| C8 | H32 | 1.091901 |
| C8 | H31 | 1.087648 |
| C9 | H35 | 1.091657 |
| C9 | H36 | 1.091981 |
| C9 | H34 | 1.089174 |
| C10 | H37 | 1.086213 |
| C10 | C12 | 1.337532 |
| C12 | C13 | 1.498250 |
| C12 | C14 | 1.499717 |
| C13 | H38 | 1.093012 |
| C13 | H39 | 1.088268 |
| C13 | H40 | 1.093499 |
| C14 | H43 | 1.093381 |
| C14 | H42 | 1.090110 |
| C14 | H41 | 1.093482 |
| C15 | C17 | 1.465272 |
| C15 | H44 | 1.095439 |
| C15 | C16 | 1.512715 |
| C16 | C18 | 1.386873 |
| C16 | C19 | 1.389043 |
| C18 | C20 | 1.387343 |
| C18 | H45 | 1.083785 |
| C19 | H46 | 1.082206 |
| C19 | C21 | 1.386773 |
| C20 | C22 | 1.389287 |
| C21 | C22 | 1.386462 |
| C21 | H47 | 1.082066 |
| C22 | H48 | 1.082634 |
| C23 | C25 | 1.386527 |
| C23 | C24 | 1.389546 |
| C24 | C26 | 1.386813 |
| C24 | H49 | 1.083106 |
| C25 | H50 | 1.082873 |
| C25 | C27 | 1.388368 |
| C26 | C28 | 1.388856 |
| C26 | H51 | 1.082389 |
| C27 | C28 | 1.387711 |
| C27 | H52 | 1.082441 |
| C28 | H53 | 1.082034 |
Solvation input
| CPCM Dielectric | -0.03113898Eh |
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 | -1210.10737585 | Eh |
| Nuclear Repulsion | 2385.41814834 | Eh |
| Electronic Energy | -3595.52552419 | Eh |
| One Electron Energy | -6382.26207306 | Eh |
| Two Electron Energy | 2786.73654888 | Eh |
| Potential Energy | -2414.81477514 | Eh |
| Kinetic Energy | 1204.70739929 | Eh |
| Virial Ratio | 2.00448240 | |
| Dispersion correction | -0.024254844 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.54418 | -25.73148 | 1.81271 |
| y | 27.93755 | -28.13450 | -0.19694 |
| z | 6.99361 | -6.54128 | 0.45233 |
| μ [Debye] | 4.77513 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10737585 | Eh |
| Final Single Point Energy | -1210.13163069 | |
| CPCM Dielectric | -0.03113898 | Eh |
| Nuclear Repulsion | 2385.41814834 | Eh |
| Dispersion correction | -0.024254844 | Eh |
Report data
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