GENERAL INFO
| Title: | Cyphenothrin_RR_CONF372_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458681 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C11 | 1.343218 |
| O1 | C15 | 1.420978 |
| O2 | C11 | 1.206432 |
| O3 | C23 | 1.370618 |
| O3 | C20 | 1.361502 |
| N4 | C17 | 1.148273 |
| C5 | C7 | 1.520774 |
| C5 | C9 | 1.511122 |
| C5 | C6 | 1.488419 |
| C5 | C8 | 1.510268 |
| C6 | C7 | 1.528424 |
| C6 | H29 | 1.086390 |
| C6 | C10 | 1.484000 |
| C7 | H30 | 1.084011 |
| C7 | C11 | 1.468025 |
| C8 | H32 | 1.091688 |
| C8 | H33 | 1.087102 |
| C8 | H31 | 1.092064 |
| C9 | H35 | 1.091928 |
| C9 | H36 | 1.090111 |
| C9 | H34 | 1.091682 |
| C10 | C12 | 1.336239 |
| C10 | H37 | 1.086269 |
| C12 | C14 | 1.497516 |
| C12 | C13 | 1.498551 |
| C13 | H38 | 1.093845 |
| C13 | H39 | 1.088986 |
| C13 | H40 | 1.092716 |
| C14 | H42 | 1.093335 |
| C14 | H41 | 1.093414 |
| C14 | H43 | 1.090048 |
| C15 | C16 | 1.510433 |
| C15 | H44 | 1.094350 |
| C15 | C17 | 1.464243 |
| C16 | C18 | 1.388754 |
| C16 | C19 | 1.386626 |
| C18 | H45 | 1.084088 |
| C18 | C20 | 1.386524 |
| C19 | C21 | 1.387611 |
| C19 | H46 | 1.082365 |
| C20 | C22 | 1.391095 |
| C21 | C22 | 1.386049 |
| C21 | H47 | 1.081933 |
| C22 | H48 | 1.082328 |
| C23 | C24 | 1.389072 |
| C23 | C25 | 1.386305 |
| C24 | C26 | 1.387016 |
| C24 | H49 | 1.083122 |
| C25 | C27 | 1.388150 |
| C25 | H50 | 1.083045 |
| C26 | H51 | 1.082346 |
| C26 | C28 | 1.389091 |
| C27 | H52 | 1.082348 |
| C27 | C28 | 1.387569 |
| C28 | H53 | 1.082018 |
Solvation input
| CPCM Dielectric | -0.03049035Eh |
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 | -1210.10313405 | Eh |
| Nuclear Repulsion | 2525.00961313 | Eh |
| Electronic Energy | -3735.11274718 | Eh |
| One Electron Energy | -6661.24465546 | Eh |
| Two Electron Energy | 2926.13190828 | Eh |
| Potential Energy | -2414.81783815 | Eh |
| Kinetic Energy | 1204.71470411 | Eh |
| Virial Ratio | 2.00447279 | |
| Dispersion correction | -0.028239449 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.74798 | -22.53983 | 1.20815 |
| y | 11.25605 | -12.08842 | -0.83237 |
| z | -4.76615 | 3.75547 | -1.01068 |
| μ [Debye] | 4.52835 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10313405 | Eh |
| Final Single Point Energy | -1210.1313735 | |
| CPCM Dielectric | -0.03049035 | Eh |
| Nuclear Repulsion | 2525.00961313 | Eh |
| Dispersion correction | -0.028239449 | Eh |
Report data
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