GENERAL INFO
| Title: | Cyphenothrin_RR_CONF353_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420505 |
| 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 | C11 | 1.350916 |
| O1 | C15 | 1.419675 |
| O2 | C11 | 1.204456 |
| O3 | C23 | 1.369581 |
| O3 | C20 | 1.361316 |
| N4 | C17 | 1.148899 |
| C5 | C9 | 1.509778 |
| C5 | C6 | 1.487642 |
| C5 | C7 | 1.525619 |
| C5 | C8 | 1.509075 |
| C6 | C10 | 1.485729 |
| C6 | H29 | 1.087911 |
| C6 | C7 | 1.519121 |
| C7 | H30 | 1.083917 |
| C7 | C11 | 1.467069 |
| C8 | H31 | 1.087909 |
| C8 | H33 | 1.091907 |
| C8 | H32 | 1.091859 |
| C9 | H36 | 1.092056 |
| C9 | H35 | 1.091549 |
| C9 | H34 | 1.090175 |
| C10 | C12 | 1.335458 |
| C10 | H37 | 1.086669 |
| C12 | C14 | 1.497877 |
| C12 | C13 | 1.498537 |
| C13 | H38 | 1.092629 |
| C13 | H40 | 1.093899 |
| C13 | H39 | 1.088760 |
| C14 | H42 | 1.093132 |
| C14 | H41 | 1.090042 |
| C14 | H43 | 1.093407 |
| C15 | C17 | 1.467755 |
| C15 | H44 | 1.092810 |
| C15 | C16 | 1.506773 |
| C16 | C19 | 1.386652 |
| C16 | C18 | 1.391265 |
| C18 | H45 | 1.083944 |
| C18 | C20 | 1.387301 |
| C19 | H46 | 1.082566 |
| C19 | C21 | 1.388451 |
| C20 | C22 | 1.391297 |
| C21 | C22 | 1.383063 |
| C21 | H47 | 1.081923 |
| C22 | H48 | 1.082737 |
| C23 | C24 | 1.387326 |
| C23 | C25 | 1.389729 |
| C24 | H49 | 1.082951 |
| C24 | C26 | 1.387495 |
| C25 | H50 | 1.082958 |
| C25 | C27 | 1.387396 |
| C26 | H51 | 1.082360 |
| C26 | C28 | 1.387656 |
| C27 | H52 | 1.082401 |
| C27 | C28 | 1.388562 |
| C28 | H53 | 1.082017 |
Solvation input
| CPCM Dielectric | -0.02838300Eh |
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 | -1210.10568932 | Eh |
| Nuclear Repulsion | 2445.70168891 | Eh |
| Electronic Energy | -3655.80737823 | Eh |
| One Electron Energy | -6502.86184920 | Eh |
| Two Electron Energy | 2847.05447097 | Eh |
| Potential Energy | -2414.81233985 | Eh |
| Kinetic Energy | 1204.70665053 | Eh |
| Virial Ratio | 2.00448162 | |
| Dispersion correction | -0.024854879 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.96090 | -24.40258 | 0.55832 |
| y | 22.62760 | -22.50019 | 0.12741 |
| z | -1.29080 | -0.24328 | -1.53408 |
| μ [Debye] | 4.16216 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10568932 | Eh |
| Final Single Point Energy | -1210.1305442 | |
| CPCM Dielectric | -0.028383 | Eh |
| Nuclear Repulsion | 2445.70168891 | Eh |
| Dispersion correction | -0.024854879 | Eh |
Report data
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