GENERAL INFO
| Title: | Cyphenothrin_RR_CONF136_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458586 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C11 | 1.351410 |
| O1 | C15 | 1.411630 |
| O2 | C11 | 1.204391 |
| O3 | C20 | 1.361698 |
| O3 | C23 | 1.366894 |
| N4 | C17 | 1.148413 |
| C5 | C9 | 1.509704 |
| C5 | C6 | 1.488127 |
| C5 | C8 | 1.508431 |
| C5 | C7 | 1.527106 |
| C6 | C10 | 1.486277 |
| C6 | H29 | 1.088219 |
| C6 | C7 | 1.516462 |
| C7 | C11 | 1.465758 |
| C7 | H30 | 1.083989 |
| C8 | H33 | 1.091851 |
| C8 | H32 | 1.091951 |
| C8 | H31 | 1.087720 |
| C9 | H35 | 1.092138 |
| C9 | H36 | 1.090059 |
| C9 | H34 | 1.091711 |
| C10 | H37 | 1.086909 |
| C10 | C12 | 1.335143 |
| C12 | C14 | 1.498126 |
| C12 | C13 | 1.497700 |
| C13 | H38 | 1.092449 |
| C13 | H39 | 1.088725 |
| C13 | H40 | 1.093796 |
| C14 | H41 | 1.090082 |
| C14 | H42 | 1.093196 |
| C14 | H43 | 1.093398 |
| C15 | C17 | 1.469679 |
| C15 | H44 | 1.094364 |
| C15 | C16 | 1.517271 |
| C16 | C19 | 1.388035 |
| C16 | C18 | 1.390658 |
| C18 | H45 | 1.082872 |
| C18 | C20 | 1.389447 |
| C19 | H46 | 1.082555 |
| C19 | C21 | 1.387191 |
| C20 | C22 | 1.389295 |
| C21 | C22 | 1.382909 |
| C21 | H47 | 1.081913 |
| C22 | H48 | 1.082647 |
| C23 | C25 | 1.389744 |
| C23 | C24 | 1.388668 |
| C24 | H49 | 1.082953 |
| C24 | C26 | 1.386808 |
| C25 | H50 | 1.082628 |
| C25 | C27 | 1.387865 |
| C26 | H51 | 1.082512 |
| C26 | C28 | 1.388135 |
| C27 | H52 | 1.082421 |
| C27 | C28 | 1.388408 |
| C28 | H53 | 1.081983 |
Solvation input
| CPCM Dielectric | -0.03188615Eh |
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 | -1210.10335702 | Eh |
| Nuclear Repulsion | 2573.82227583 | Eh |
| Electronic Energy | -3783.92563286 | Eh |
| One Electron Energy | -6759.07494561 | Eh |
| Two Electron Energy | 2975.14931275 | Eh |
| Potential Energy | -2414.80634801 | Eh |
| Kinetic Energy | 1204.70299098 | Eh |
| Virial Ratio | 2.00448274 | |
| Dispersion correction | -0.029098147 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.83594 | -26.82548 | 2.01046 |
| y | 9.28408 | -10.62259 | -1.33851 |
| z | 1.93006 | -3.35580 | -1.42575 |
| μ [Debye] | 7.12898 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10335702 | Eh |
| Final Single Point Energy | -1210.13245517 | |
| CPCM Dielectric | -0.03188615 | Eh |
| Nuclear Repulsion | 2573.82227583 | Eh |
| Dispersion correction | -0.029098147 | Eh |
Report data
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