GENERAL INFO
| Title: | Cyphenothrin_RR_CONF27_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458640 |
| 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 | C15 | 1.413791 |
| O1 | C11 | 1.345162 |
| O2 | C11 | 1.204072 |
| O3 | C20 | 1.363949 |
| O3 | C23 | 1.368461 |
| N4 | C17 | 1.148014 |
| C5 | C9 | 1.509122 |
| C5 | C6 | 1.491782 |
| C5 | C8 | 1.509020 |
| C5 | C7 | 1.523777 |
| C6 | C10 | 1.486308 |
| C6 | H29 | 1.087626 |
| C6 | C7 | 1.514348 |
| C7 | C11 | 1.470844 |
| C7 | H30 | 1.084657 |
| C8 | H33 | 1.092022 |
| C8 | H32 | 1.088713 |
| C8 | H31 | 1.091866 |
| C9 | H34 | 1.091699 |
| C9 | H35 | 1.092240 |
| C9 | H36 | 1.090135 |
| C10 | H37 | 1.086872 |
| C10 | C12 | 1.335311 |
| C12 | C14 | 1.497507 |
| C12 | C13 | 1.497349 |
| C13 | H38 | 1.093715 |
| C13 | H40 | 1.088185 |
| C13 | H39 | 1.092808 |
| C14 | H41 | 1.093473 |
| C14 | H43 | 1.093340 |
| C14 | H42 | 1.090054 |
| C15 | C16 | 1.515016 |
| C15 | C17 | 1.467530 |
| C15 | H44 | 1.095247 |
| C16 | C19 | 1.388849 |
| C16 | C18 | 1.388568 |
| C18 | H45 | 1.082093 |
| C18 | C20 | 1.387837 |
| C19 | C21 | 1.387159 |
| C19 | H46 | 1.082721 |
| C20 | C22 | 1.387149 |
| C21 | C22 | 1.385242 |
| C21 | H47 | 1.081844 |
| C22 | H48 | 1.082623 |
| C23 | C24 | 1.390753 |
| C23 | C25 | 1.388156 |
| C24 | H49 | 1.082548 |
| C24 | C26 | 1.387538 |
| C25 | C27 | 1.387704 |
| C25 | H50 | 1.082937 |
| C26 | H51 | 1.082438 |
| C26 | C28 | 1.388188 |
| C27 | H52 | 1.082492 |
| C27 | C28 | 1.388004 |
| C28 | H53 | 1.081954 |
Solvation input
| CPCM Dielectric | -0.02970064Eh |
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 | -1210.10197298 | Eh |
| Nuclear Repulsion | 2626.54425965 | Eh |
| Electronic Energy | -3836.64623263 | Eh |
| One Electron Energy | -6863.56143481 | Eh |
| Two Electron Energy | 3026.91520218 | Eh |
| Potential Energy | -2414.81736939 | Eh |
| Kinetic Energy | 1204.71539641 | Eh |
| Virial Ratio | 2.00447124 | |
| Dispersion correction | -0.032396090 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.81230 | -27.05649 | 1.75581 |
| y | 5.31788 | -6.91418 | -1.59630 |
| z | 1.36600 | -1.28651 | 0.07948 |
| μ [Debye] | 6.03502 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10197298 | Eh |
| Final Single Point Energy | -1210.13436907 | |
| CPCM Dielectric | -0.02970064 | Eh |
| Nuclear Repulsion | 2626.54425965 | Eh |
| Dispersion correction | -0.032396090 | Eh |
Report data
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