GENERAL INFO
| Title: | Cyphenothrin_RR_CONF110_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420608 |
| 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 | 1.345702 |
| O1 | C15 | 1.422309 |
| O2 | C11 | 1.204596 |
| O3 | C23 | 1.369926 |
| O3 | C20 | 1.364630 |
| N4 | C17 | 1.148524 |
| C5 | C7 | 1.522404 |
| C5 | C8 | 1.509383 |
| C5 | C6 | 1.499498 |
| C5 | C9 | 1.508968 |
| C6 | C7 | 1.513818 |
| C6 | H29 | 1.084691 |
| C6 | C10 | 1.476880 |
| C7 | H30 | 1.084693 |
| C7 | C11 | 1.469843 |
| C8 | H33 | 1.091885 |
| C8 | H32 | 1.088329 |
| C8 | H31 | 1.092311 |
| C9 | H36 | 1.092035 |
| C9 | H34 | 1.089244 |
| C9 | H35 | 1.091754 |
| C10 | C12 | 1.337145 |
| C10 | H37 | 1.086246 |
| C12 | C14 | 1.499548 |
| C12 | C13 | 1.498113 |
| C13 | H40 | 1.092987 |
| C13 | H38 | 1.088212 |
| C13 | H39 | 1.093471 |
| C14 | H41 | 1.093566 |
| C14 | H42 | 1.090063 |
| C14 | H43 | 1.093352 |
| C15 | C16 | 1.510837 |
| C15 | H44 | 1.094827 |
| C15 | C17 | 1.464619 |
| C16 | C19 | 1.390665 |
| C16 | C18 | 1.385182 |
| C18 | H45 | 1.083519 |
| C18 | C20 | 1.389109 |
| C19 | C21 | 1.385261 |
| C19 | H46 | 1.083173 |
| C20 | C22 | 1.386302 |
| C21 | H47 | 1.081967 |
| C21 | C22 | 1.387815 |
| C22 | H48 | 1.082645 |
| C23 | C25 | 1.390288 |
| C23 | C24 | 1.387638 |
| C24 | C26 | 1.387444 |
| C24 | H49 | 1.082916 |
| C25 | H50 | 1.083239 |
| C25 | C27 | 1.387371 |
| C26 | H51 | 1.082456 |
| C26 | C28 | 1.388023 |
| C27 | C28 | 1.388341 |
| C27 | H52 | 1.082419 |
| C28 | H53 | 1.081961 |
Solvation input
| CPCM Dielectric | -0.03060267Eh |
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 | -1210.10717670 | Eh |
| Nuclear Repulsion | 2480.08120340 | Eh |
| Electronic Energy | -3690.18838009 | Eh |
| One Electron Energy | -6571.52007443 | Eh |
| Two Electron Energy | 2881.33169434 | Eh |
| Potential Energy | -2414.81780401 | Eh |
| Kinetic Energy | 1204.71062731 | Eh |
| Virial Ratio | 2.00447954 | |
| Dispersion correction | -0.025809034 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.23193 | -31.38570 | 1.84624 |
| y | 18.55961 | -18.53205 | 0.02756 |
| z | 13.10257 | -11.94401 | 1.15856 |
| μ [Debye] | 5.54066 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.1071767 | Eh |
| Final Single Point Energy | -1210.13298573 | |
| CPCM Dielectric | -0.03060267 | Eh |
| Nuclear Repulsion | 2480.0812034 | Eh |
| Dispersion correction | -0.025809034 | Eh |
Report data
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