GENERAL INFO
| Title: | Cyphenothrin_RR_CONF47_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420460 |
| 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 | 1.415801 |
| O1 | C11 | 1.348573 |
| O2 | C11 | 1.204063 |
| O3 | C20 | 1.364678 |
| O3 | C23 | 1.372204 |
| N4 | C17 | 1.148449 |
| C5 | C9 | 1.510288 |
| C5 | C8 | 1.509322 |
| C5 | C6 | 1.496101 |
| C5 | C7 | 1.520398 |
| C6 | C10 | 1.475480 |
| C6 | H29 | 1.084650 |
| C6 | C7 | 1.522194 |
| C7 | C11 | 1.467592 |
| C7 | H30 | 1.084174 |
| C8 | H31 | 1.091602 |
| C8 | H33 | 1.091915 |
| C8 | H32 | 1.087519 |
| C9 | H34 | 1.091946 |
| C9 | H36 | 1.091994 |
| C9 | H35 | 1.089300 |
| C10 | H37 | 1.086068 |
| C10 | C12 | 1.337329 |
| C12 | C14 | 1.499449 |
| C12 | C13 | 1.497973 |
| C13 | H39 | 1.093001 |
| C13 | H40 | 1.093083 |
| C13 | H38 | 1.087924 |
| C14 | H43 | 1.093314 |
| C14 | H42 | 1.089978 |
| C14 | H41 | 1.093422 |
| C15 | H44 | 1.095370 |
| C15 | C17 | 1.465754 |
| C15 | C16 | 1.513255 |
| C16 | C19 | 1.387702 |
| C16 | C18 | 1.388298 |
| C18 | H45 | 1.083397 |
| C18 | C20 | 1.388324 |
| C19 | H46 | 1.082855 |
| C19 | C21 | 1.386946 |
| C20 | C22 | 1.388247 |
| C21 | H47 | 1.081929 |
| C21 | C22 | 1.385540 |
| C22 | H48 | 1.082651 |
| C23 | C25 | 1.389309 |
| C23 | C24 | 1.386260 |
| C24 | H49 | 1.082770 |
| C24 | C26 | 1.388546 |
| C25 | H50 | 1.083454 |
| C25 | C27 | 1.387120 |
| C26 | H51 | 1.082364 |
| C26 | C28 | 1.387577 |
| C27 | C28 | 1.389217 |
| C27 | H52 | 1.082341 |
| C28 | H53 | 1.082085 |
Solvation input
| CPCM Dielectric | -0.03101859Eh |
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 | -1210.10655289 | Eh |
| Nuclear Repulsion | 2524.23388862 | Eh |
| Electronic Energy | -3734.34044152 | Eh |
| One Electron Energy | -6659.64902213 | Eh |
| Two Electron Energy | 2925.30858061 | Eh |
| Potential Energy | -2414.81843970 | Eh |
| Kinetic Energy | 1204.71188681 | Eh |
| Virial Ratio | 2.00447797 | |
| Dispersion correction | -0.027262551 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.39136 | -32.61217 | 1.77919 |
| y | 18.72354 | -18.37068 | 0.35286 |
| z | -4.45514 | 3.19454 | -1.26060 |
| μ [Debye] | 5.61452 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10655289 | Eh |
| Final Single Point Energy | -1210.13381545 | |
| CPCM Dielectric | -0.03101859 | Eh |
| Nuclear Repulsion | 2524.23388862 | Eh |
| Dispersion correction | -0.027262551 | Eh |
Report data
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