GENERAL INFO
| Title: | Cyphenothrin_RR_CONF214_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420563 |
| 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 | 1.348922 |
| O1 | C15 | 1.416233 |
| O2 | C11 | 1.204284 |
| O3 | C23 | 1.368735 |
| O3 | C20 | 1.364928 |
| N4 | C17 | 1.148214 |
| C5 | C9 | 1.509254 |
| C5 | C7 | 1.527535 |
| C5 | C8 | 1.508572 |
| C5 | C6 | 1.491764 |
| C6 | C10 | 1.486874 |
| C6 | H29 | 1.088150 |
| C6 | C7 | 1.509983 |
| C7 | H30 | 1.084518 |
| C7 | C11 | 1.468650 |
| C8 | H31 | 1.092064 |
| C8 | H33 | 1.091960 |
| C8 | H32 | 1.088544 |
| C9 | H36 | 1.089916 |
| C9 | H35 | 1.092108 |
| C9 | H34 | 1.091572 |
| C10 | H37 | 1.086843 |
| C10 | C12 | 1.335340 |
| C12 | C14 | 1.498481 |
| C12 | C13 | 1.497931 |
| C13 | H39 | 1.093027 |
| C13 | H38 | 1.093627 |
| C13 | H40 | 1.088638 |
| C14 | H43 | 1.093335 |
| C14 | H41 | 1.090103 |
| C14 | H42 | 1.093168 |
| C15 | C17 | 1.464765 |
| C15 | C16 | 1.514400 |
| C15 | H44 | 1.095524 |
| C16 | C18 | 1.388470 |
| C16 | C19 | 1.386794 |
| C18 | H45 | 1.083186 |
| C18 | C20 | 1.385726 |
| C19 | H46 | 1.082844 |
| C19 | C21 | 1.387721 |
| C20 | C22 | 1.390153 |
| C21 | C22 | 1.385351 |
| C21 | H47 | 1.081934 |
| C22 | H48 | 1.082675 |
| C23 | C24 | 1.387915 |
| C23 | C25 | 1.390176 |
| C24 | C26 | 1.387246 |
| C24 | H49 | 1.082982 |
| C25 | C27 | 1.387566 |
| C25 | H50 | 1.083043 |
| C26 | H51 | 1.082469 |
| C26 | C28 | 1.388116 |
| C27 | H52 | 1.082476 |
| C27 | C28 | 1.388437 |
| C28 | H53 | 1.081982 |
Solvation input
| CPCM Dielectric | -0.03004792Eh |
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 | -1210.10505101 | Eh |
| Nuclear Repulsion | 2506.18504959 | Eh |
| Electronic Energy | -3716.29010060 | Eh |
| One Electron Energy | -6623.58590378 | Eh |
| Two Electron Energy | 2907.29580318 | Eh |
| Potential Energy | -2414.81345335 | Eh |
| Kinetic Energy | 1204.70840234 | Eh |
| Virial Ratio | 2.00447963 | |
| Dispersion correction | -0.027677024 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.26632 | -26.83421 | 1.43211 |
| y | 15.48258 | -15.77016 | -0.28758 |
| z | -2.69344 | 1.42140 | -1.27205 |
| μ [Debye] | 4.92331 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10505101 | Eh |
| Final Single Point Energy | -1210.13272803 | |
| CPCM Dielectric | -0.03004792 | Eh |
| Nuclear Repulsion | 2506.18504959 | Eh |
| Dispersion correction | -0.027677024 | Eh |
Report data
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