GENERAL INFO
| Title: | Cyphenothrin_RS_CONF145_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458986 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C24H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C9 | 1.424750 |
| O1 | C10 | 1.426915 |
| O2 | C13 | 1.341624 |
| O2 | C16 | 1.422192 |
| O3 | C13 | 1.205881 |
| O4 | C21 | 1.363356 |
| O4 | C24 | 1.370600 |
| N5 | C18 | 1.148750 |
| C6 | C9 | 1.497579 |
| C6 | H30 | 1.085651 |
| C6 | C8 | 1.523063 |
| C6 | C7 | 1.489392 |
| C7 | C11 | 1.510007 |
| C7 | C8 | 1.524059 |
| C7 | C12 | 1.512225 |
| C8 | H31 | 1.083659 |
| C8 | C13 | 1.469292 |
| C9 | H32 | 1.089013 |
| C9 | C10 | 1.466026 |
| C10 | C15 | 1.505769 |
| C10 | C14 | 1.504248 |
| C11 | H35 | 1.091761 |
| C11 | H34 | 1.085910 |
| C11 | H33 | 1.091555 |
| C12 | H38 | 1.091786 |
| C12 | H37 | 1.090776 |
| C12 | H36 | 1.091851 |
| C14 | H40 | 1.090963 |
| C14 | H39 | 1.090205 |
| C14 | H41 | 1.092665 |
| C15 | H44 | 1.089533 |
| C15 | H42 | 1.091487 |
| C15 | H43 | 1.092320 |
| C16 | C18 | 1.467572 |
| C16 | H45 | 1.093699 |
| C16 | C17 | 1.506768 |
| C17 | C20 | 1.389894 |
| C17 | C19 | 1.387303 |
| C19 | C21 | 1.388226 |
| C19 | H46 | 1.083647 |
| C20 | C22 | 1.385937 |
| C20 | H47 | 1.082854 |
| C21 | C23 | 1.388820 |
| C22 | C23 | 1.387279 |
| C22 | H48 | 1.082024 |
| C23 | H49 | 1.082764 |
| C24 | C25 | 1.387152 |
| C24 | C26 | 1.389946 |
| C25 | C27 | 1.387965 |
| C25 | H50 | 1.083031 |
| C26 | H51 | 1.083258 |
| C26 | C28 | 1.387391 |
| C27 | C29 | 1.388042 |
| C27 | H52 | 1.082510 |
| C28 | C29 | 1.388933 |
| C28 | H53 | 1.082623 |
| C29 | H54 | 1.082153 |
Solvation input
| CPCM Dielectric | -0.03694240Eh |
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 | -1285.32604105 | Eh |
| Nuclear Repulsion | 2717.91820513 | Eh |
| Electronic Energy | -4003.24424618 | Eh |
| One Electron Energy | -7148.83618184 | Eh |
| Two Electron Energy | 3145.59193567 | Eh |
| Potential Energy | -2564.99153067 | Eh |
| Kinetic Energy | 1279.66548962 | Eh |
| Virial Ratio | 2.00442346 | |
| Dispersion correction | -0.030709135 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.13467 | 13.91069 | 1.77602 |
| y | 15.18222 | -12.84269 | 2.33953 |
| z | -5.28477 | 5.60042 | 0.31565 |
| μ [Debye] | 7.50896 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32604105 | Eh |
| Final Single Point Energy | -1285.35675018 | |
| CPCM Dielectric | -0.0369424 | Eh |
| Nuclear Repulsion | 2717.91820513 | Eh |
| Dispersion correction | -0.030709135 | Eh |
Report data
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