GENERAL INFO
| Title: | Cyphenothrin_RR_CONF322_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458662 |
| 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 | 1.420218 |
| O1 | C11 | 1.347759 |
| O2 | C11 | 1.204387 |
| O3 | C23 | 1.369767 |
| O3 | C20 | 1.364462 |
| N4 | C17 | 1.148669 |
| C5 | C9 | 1.508887 |
| C5 | C6 | 1.496060 |
| C5 | C7 | 1.523035 |
| C5 | C8 | 1.508282 |
| C6 | C7 | 1.514420 |
| C6 | H29 | 1.086335 |
| C6 | C10 | 1.483790 |
| C7 | H30 | 1.084575 |
| C7 | C11 | 1.467915 |
| C8 | H32 | 1.087810 |
| C8 | H33 | 1.092051 |
| C8 | H31 | 1.092088 |
| C9 | H35 | 1.089853 |
| C9 | H34 | 1.092165 |
| C9 | H36 | 1.091821 |
| C10 | H37 | 1.086418 |
| C10 | C12 | 1.335652 |
| C12 | C14 | 1.498648 |
| C12 | C13 | 1.497321 |
| C13 | H39 | 1.093408 |
| C13 | H40 | 1.088826 |
| C13 | H38 | 1.093178 |
| C14 | H43 | 1.093327 |
| C14 | H41 | 1.093442 |
| C14 | H42 | 1.090187 |
| C15 | C17 | 1.467360 |
| C15 | C16 | 1.513079 |
| C15 | H44 | 1.093236 |
| C16 | C19 | 1.391463 |
| C16 | C18 | 1.385467 |
| C18 | C20 | 1.389344 |
| C18 | H45 | 1.083128 |
| C19 | C21 | 1.385163 |
| C19 | H46 | 1.082798 |
| C20 | C22 | 1.386113 |
| C21 | H47 | 1.081973 |
| C21 | C22 | 1.387162 |
| C22 | H48 | 1.082634 |
| C23 | C25 | 1.387997 |
| C23 | C24 | 1.390475 |
| C24 | H49 | 1.082964 |
| C24 | C26 | 1.387368 |
| C25 | H50 | 1.083162 |
| C25 | C27 | 1.387584 |
| C26 | C28 | 1.388585 |
| C26 | H51 | 1.082610 |
| C27 | C28 | 1.388175 |
| C27 | H52 | 1.082570 |
| C28 | H53 | 1.082029 |
Solvation input
| CPCM Dielectric | -0.03148803Eh |
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 | -1210.10466375 | Eh |
| Nuclear Repulsion | 2501.92818089 | Eh |
| Electronic Energy | -3712.03284464 | Eh |
| One Electron Energy | -6616.17972199 | Eh |
| Two Electron Energy | 2904.14687734 | Eh |
| Potential Energy | -2414.81445401 | Eh |
| Kinetic Energy | 1204.70979025 | Eh |
| Virial Ratio | 2.00447815 | |
| Dispersion correction | -0.026006183 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.78867 | -31.93049 | 0.85818 |
| y | 23.22211 | -21.58615 | 1.63596 |
| z | -4.53518 | 2.68861 | -1.84657 |
| μ [Debye] | 6.63924 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10466375 | Eh |
| Final Single Point Energy | -1210.13066994 | |
| CPCM Dielectric | -0.03148803 | Eh |
| Nuclear Repulsion | 2501.92818089 | Eh |
| Dispersion correction | -0.026006183 | Eh |
Report data
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