GENERAL INFO
| Title: | Cyphenothrin_RR_CONF424_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413661 |
| 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 | 1.417931 |
| O1 | C11 | 1.348192 |
| O2 | C11 | 1.204769 |
| O3 | C23 | 1.368209 |
| O3 | C20 | 1.364769 |
| N4 | C17 | 1.148339 |
| C5 | C9 | 1.509728 |
| C5 | C7 | 1.525614 |
| C5 | C8 | 1.508396 |
| C5 | C6 | 1.488823 |
| C6 | C10 | 1.486544 |
| C6 | H29 | 1.088150 |
| C6 | C7 | 1.516607 |
| C7 | H30 | 1.083957 |
| C7 | C11 | 1.467289 |
| C8 | H33 | 1.087645 |
| C8 | H32 | 1.091887 |
| C8 | H31 | 1.092020 |
| C9 | H34 | 1.092134 |
| C9 | H35 | 1.090244 |
| C9 | H36 | 1.091698 |
| C10 | H37 | 1.086976 |
| C10 | C12 | 1.335459 |
| C12 | C13 | 1.497487 |
| C12 | C14 | 1.498235 |
| C13 | H40 | 1.093005 |
| C13 | H39 | 1.093624 |
| C13 | H38 | 1.088292 |
| C14 | H43 | 1.093157 |
| C14 | H41 | 1.093428 |
| C14 | H42 | 1.090066 |
| C15 | H44 | 1.094932 |
| C15 | C17 | 1.465206 |
| C15 | C16 | 1.511432 |
| C16 | C18 | 1.389874 |
| C16 | C19 | 1.386226 |
| C18 | H45 | 1.083667 |
| C18 | C20 | 1.384864 |
| C19 | H46 | 1.082684 |
| C19 | C21 | 1.388727 |
| C20 | C22 | 1.390793 |
| C21 | C22 | 1.385015 |
| C21 | H47 | 1.081924 |
| C22 | H48 | 1.082982 |
| C23 | C25 | 1.389651 |
| C23 | C24 | 1.387910 |
| C24 | C26 | 1.387068 |
| C24 | H49 | 1.082895 |
| C25 | C27 | 1.387695 |
| C25 | H50 | 1.083122 |
| C26 | H51 | 1.082434 |
| C26 | C28 | 1.388255 |
| C27 | H52 | 1.082454 |
| C27 | C28 | 1.388343 |
| C28 | H53 | 1.082014 |
Solvation input
| CPCM Dielectric | -0.02955766Eh |
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 | -1210.10611475 | Eh |
| Nuclear Repulsion | 2438.56974595 | Eh |
| Electronic Energy | -3648.67586070 | Eh |
| One Electron Energy | -6488.59170109 | Eh |
| Two Electron Energy | 2839.91584039 | Eh |
| Potential Energy | -2414.81741720 | Eh |
| Kinetic Energy | 1204.71130245 | Eh |
| Virial Ratio | 2.00447810 | |
| Dispersion correction | -0.025346862 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.44328 | -20.80725 | 0.63603 |
| y | 23.23886 | -23.11516 | 0.12371 |
| z | -0.47967 | -0.70995 | -1.18962 |
| μ [Debye] | 3.44320 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10611475 | Eh |
| Final Single Point Energy | -1210.13146161 | |
| CPCM Dielectric | -0.02955766 | Eh |
| Nuclear Repulsion | 2438.56974595 | Eh |
| Dispersion correction | -0.025346862 | Eh |
Report data
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