GENERAL INFO
| Title: | Cyphenothrin_RR_CONF162_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458597 |
| 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 | 1.417176 |
| O1 | C11 | 1.347971 |
| O2 | C11 | 1.203825 |
| O3 | C23 | 1.368889 |
| O3 | C20 | 1.364297 |
| N4 | C17 | 1.148559 |
| C5 | C7 | 1.524438 |
| C5 | C6 | 1.500311 |
| C5 | C8 | 1.508602 |
| C5 | C9 | 1.508729 |
| C6 | C7 | 1.507272 |
| C6 | H29 | 1.085864 |
| C6 | C10 | 1.482884 |
| C7 | H30 | 1.085075 |
| C7 | C11 | 1.469567 |
| C8 | H31 | 1.092544 |
| C8 | H33 | 1.092016 |
| C8 | H32 | 1.088529 |
| C9 | H36 | 1.089560 |
| C9 | H35 | 1.092199 |
| C9 | H34 | 1.091683 |
| C10 | H37 | 1.086444 |
| C10 | C12 | 1.335951 |
| C12 | C13 | 1.497681 |
| C12 | C14 | 1.498646 |
| C13 | H39 | 1.093380 |
| C13 | H40 | 1.093356 |
| C13 | H38 | 1.088592 |
| C14 | H43 | 1.093391 |
| C14 | H41 | 1.090081 |
| C14 | H42 | 1.093445 |
| C15 | C17 | 1.464743 |
| C15 | C16 | 1.512946 |
| C15 | H44 | 1.095258 |
| C16 | C18 | 1.388840 |
| C16 | C19 | 1.386348 |
| C18 | H45 | 1.083502 |
| C18 | C20 | 1.385935 |
| C19 | H46 | 1.082711 |
| C19 | C21 | 1.387593 |
| C20 | C22 | 1.390593 |
| C21 | H47 | 1.081898 |
| C21 | C22 | 1.385197 |
| C22 | H48 | 1.082622 |
| C23 | C24 | 1.387547 |
| C23 | C25 | 1.390071 |
| C24 | C26 | 1.387396 |
| C24 | H49 | 1.082956 |
| C25 | H50 | 1.083193 |
| C25 | C27 | 1.387536 |
| C26 | H51 | 1.082367 |
| C26 | C28 | 1.388027 |
| C27 | H52 | 1.082463 |
| C27 | C28 | 1.388591 |
| C28 | H53 | 1.081987 |
Solvation input
| CPCM Dielectric | -0.03100059Eh |
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 | -1210.10626482 | Eh |
| Nuclear Repulsion | 2483.17315681 | Eh |
| Electronic Energy | -3693.27942163 | Eh |
| One Electron Energy | -6577.55629580 | Eh |
| Two Electron Energy | 2884.27687417 | Eh |
| Potential Energy | -2414.81486340 | Eh |
| Kinetic Energy | 1204.70859859 | Eh |
| Virial Ratio | 2.00448047 | |
| Dispersion correction | -0.026769549 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.63401 | -33.77245 | 1.86155 |
| y | 12.34328 | -12.90396 | -0.56068 |
| z | -4.14734 | 2.87959 | -1.26775 |
| μ [Debye] | 5.89946 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10626482 | Eh |
| Final Single Point Energy | -1210.13303436 | |
| CPCM Dielectric | -0.03100059 | Eh |
| Nuclear Repulsion | 2483.17315681 | Eh |
| Dispersion correction | -0.026769549 | Eh |
Report data
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