GENERAL INFO
| Title: | Cyphenothrin_RR_CONF233_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420556 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.416933 |
| O1 | C11 | 1.343380 |
| O2 | C11 | 1.206464 |
| O3 | C20 | 1.364661 |
| O3 | C23 | 1.368606 |
| N4 | C17 | 1.148485 |
| C5 | C6 | 1.488225 |
| C5 | C9 | 1.511359 |
| C5 | C8 | 1.510843 |
| C5 | C7 | 1.520926 |
| C6 | C10 | 1.483714 |
| C6 | H29 | 1.086797 |
| C6 | C7 | 1.530459 |
| C7 | C11 | 1.468076 |
| C7 | H30 | 1.083866 |
| C8 | H32 | 1.092048 |
| C8 | H33 | 1.091636 |
| C8 | H31 | 1.087203 |
| C9 | H34 | 1.090067 |
| C9 | H35 | 1.091623 |
| C9 | H36 | 1.091939 |
| C10 | H37 | 1.086166 |
| C10 | C12 | 1.335845 |
| C12 | C14 | 1.497426 |
| C12 | C13 | 1.498712 |
| C13 | H40 | 1.094038 |
| C13 | H38 | 1.089643 |
| C13 | H39 | 1.091946 |
| C14 | H43 | 1.090082 |
| C14 | H41 | 1.093422 |
| C14 | H42 | 1.093324 |
| C15 | H44 | 1.095082 |
| C15 | C16 | 1.511825 |
| C15 | C17 | 1.464839 |
| C16 | C19 | 1.386200 |
| C16 | C18 | 1.389828 |
| C18 | C20 | 1.385501 |
| C18 | H45 | 1.083804 |
| C19 | H46 | 1.082653 |
| C19 | C21 | 1.388092 |
| C20 | C22 | 1.390861 |
| C21 | C22 | 1.384871 |
| C21 | H47 | 1.081941 |
| C22 | H48 | 1.082757 |
| C23 | C24 | 1.387903 |
| C23 | C25 | 1.389767 |
| C24 | H49 | 1.082914 |
| C24 | C26 | 1.387480 |
| C25 | C27 | 1.387468 |
| C25 | H50 | 1.082750 |
| C26 | C28 | 1.387986 |
| C26 | H51 | 1.082422 |
| C27 | C28 | 1.388350 |
| C27 | H52 | 1.082463 |
| C28 | H53 | 1.082006 |
Solvation input
| CPCM Dielectric | -0.03099713Eh |
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 | -1210.10274261 | Eh |
| Nuclear Repulsion | 2556.55613460 | Eh |
| Electronic Energy | -3766.65887720 | Eh |
| One Electron Energy | -6724.09277645 | Eh |
| Two Electron Energy | 2957.43389924 | Eh |
| Potential Energy | -2414.81344310 | Eh |
| Kinetic Energy | 1204.71070050 | Eh |
| Virial Ratio | 2.00447580 | |
| Dispersion correction | -0.029350505 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.55644 | -25.10033 | 1.45611 |
| y | 8.57039 | -9.32553 | -0.75513 |
| z | -2.77950 | 1.79716 | -0.98234 |
| μ [Debye] | 4.85974 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10274261 | Eh |
| Final Single Point Energy | -1210.13209311 | |
| CPCM Dielectric | -0.03099713 | Eh |
| Nuclear Repulsion | 2556.5561346 | Eh |
| Dispersion correction | -0.029350505 | Eh |
Report data
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