GENERAL INFO
| Title: | Cyphenothrin_RR_CONF722_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413592 |
| 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 | 1.347333 |
| O1 | C15 | 1.418857 |
| O2 | C11 | 1.205672 |
| O3 | C20 | 1.363077 |
| O3 | C23 | 1.369255 |
| N4 | C17 | 1.148855 |
| C5 | C9 | 1.508880 |
| C5 | C7 | 1.526345 |
| C5 | C8 | 1.508449 |
| C5 | C6 | 1.488728 |
| C6 | C10 | 1.486169 |
| C6 | H29 | 1.087754 |
| C6 | C7 | 1.515811 |
| C7 | C11 | 1.467576 |
| C7 | H30 | 1.084213 |
| C8 | H32 | 1.088321 |
| C8 | H31 | 1.091947 |
| C8 | H33 | 1.091939 |
| C9 | H35 | 1.091700 |
| C9 | H36 | 1.092084 |
| C9 | H34 | 1.090169 |
| C10 | H37 | 1.086587 |
| C10 | C12 | 1.335504 |
| C12 | C13 | 1.497312 |
| C12 | C14 | 1.498051 |
| C13 | H38 | 1.093388 |
| C13 | H39 | 1.093220 |
| C13 | H40 | 1.088804 |
| C14 | H43 | 1.093200 |
| C14 | H41 | 1.090115 |
| C14 | H42 | 1.093340 |
| C15 | C17 | 1.469609 |
| C15 | C16 | 1.507851 |
| C15 | H44 | 1.094041 |
| C16 | C18 | 1.386517 |
| C16 | C19 | 1.390714 |
| C18 | H45 | 1.083587 |
| C18 | C20 | 1.388613 |
| C19 | H46 | 1.082690 |
| C19 | C21 | 1.385783 |
| C20 | C22 | 1.387997 |
| C21 | C22 | 1.387850 |
| C21 | H47 | 1.081975 |
| C22 | H48 | 1.082749 |
| C23 | C25 | 1.389484 |
| C23 | C24 | 1.387222 |
| C24 | C26 | 1.387667 |
| C24 | H49 | 1.082861 |
| C25 | C27 | 1.387392 |
| C25 | H50 | 1.083032 |
| C26 | C28 | 1.387806 |
| C26 | H51 | 1.082376 |
| C27 | H52 | 1.082394 |
| C27 | C28 | 1.388718 |
| C28 | H53 | 1.082032 |
Solvation input
| CPCM Dielectric | -0.03139319Eh |
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 | -1210.10683576 | Eh |
| Nuclear Repulsion | 2379.43440192 | Eh |
| Electronic Energy | -3589.54123768 | Eh |
| One Electron Energy | -6370.14186177 | Eh |
| Two Electron Energy | 2780.60062409 | Eh |
| Potential Energy | -2414.81318599 | Eh |
| Kinetic Energy | 1204.70635023 | Eh |
| Virial Ratio | 2.00448282 | |
| Dispersion correction | -0.024262156 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.02965 | -22.48884 | 2.54081 |
| y | 24.55323 | -26.07555 | -1.52232 |
| z | 9.28302 | -9.24390 | 0.03912 |
| μ [Debye] | 7.52934 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10683576 | Eh |
| Final Single Point Energy | -1210.13109792 | |
| CPCM Dielectric | -0.03139319 | Eh |
| Nuclear Repulsion | 2379.43440192 | Eh |
| Dispersion correction | -0.024262156 | Eh |
Report data
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