GENERAL INFO
| Title: | Cyphenothrin_RR_CONF237_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420554 |
| 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 | 1.346607 |
| O1 | C15 | 1.415915 |
| O2 | C11 | 1.205193 |
| O3 | C20 | 1.363193 |
| O3 | C23 | 1.371710 |
| N4 | C17 | 1.148873 |
| C5 | C8 | 1.509098 |
| C5 | C6 | 1.489823 |
| C5 | C9 | 1.510679 |
| C5 | C7 | 1.516286 |
| C6 | C10 | 1.485586 |
| C6 | H29 | 1.088311 |
| C6 | C7 | 1.525038 |
| C7 | C11 | 1.466560 |
| C7 | H30 | 1.083910 |
| C8 | H33 | 1.091933 |
| C8 | H31 | 1.091750 |
| C8 | H32 | 1.087363 |
| C9 | H36 | 1.091913 |
| C9 | H34 | 1.090294 |
| C9 | H35 | 1.091701 |
| C10 | C12 | 1.336026 |
| C10 | H37 | 1.087042 |
| C12 | C14 | 1.497790 |
| C12 | C13 | 1.499764 |
| C13 | H39 | 1.088214 |
| C13 | H40 | 1.094410 |
| C13 | H38 | 1.092283 |
| C14 | H42 | 1.090054 |
| C14 | H43 | 1.093112 |
| C14 | H41 | 1.093742 |
| C15 | C17 | 1.470690 |
| C15 | H44 | 1.094590 |
| C15 | C16 | 1.509366 |
| C16 | C19 | 1.385818 |
| C16 | C18 | 1.390061 |
| C18 | C20 | 1.385842 |
| C18 | H45 | 1.083667 |
| C19 | H46 | 1.082472 |
| C19 | C21 | 1.389010 |
| C20 | C22 | 1.390402 |
| C21 | C22 | 1.384409 |
| C21 | H47 | 1.081933 |
| C22 | H48 | 1.082726 |
| C23 | C25 | 1.386494 |
| C23 | C24 | 1.390136 |
| C24 | H49 | 1.083103 |
| C24 | C26 | 1.386839 |
| C25 | H50 | 1.082830 |
| C25 | C27 | 1.388501 |
| C26 | C28 | 1.389223 |
| C26 | H51 | 1.082424 |
| C27 | C28 | 1.387606 |
| C27 | H52 | 1.082396 |
| C28 | H53 | 1.082112 |
Solvation input
| CPCM Dielectric | -0.03165504Eh |
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 | -1210.10381790 | Eh |
| Nuclear Repulsion | 2578.38508813 | Eh |
| Electronic Energy | -3788.48890603 | Eh |
| One Electron Energy | -6767.94607059 | Eh |
| Two Electron Energy | 2979.45716456 | Eh |
| Potential Energy | -2414.81514477 | Eh |
| Kinetic Energy | 1204.71132687 | Eh |
| Virial Ratio | 2.00447617 | |
| Dispersion correction | -0.029625205 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.37548 | -26.34662 | 1.02886 |
| y | 11.22145 | -12.05475 | -0.83330 |
| z | -4.91878 | 2.64201 | -2.27677 |
| μ [Debye] | 6.69445 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.1038179 | Eh |
| Final Single Point Energy | -1210.1334431 | |
| CPCM Dielectric | -0.03165504 | Eh |
| Nuclear Repulsion | 2578.38508813 | Eh |
| Dispersion correction | -0.029625205 | Eh |
Report data
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