GENERAL INFO
| Title: | Cyphenothrin_RR_CONF670_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458754 |
| 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 | 1.420586 |
| O1 | C11 | 1.342612 |
| O2 | C11 | 1.206263 |
| O3 | C20 | 1.362455 |
| O3 | C23 | 1.370447 |
| N4 | C17 | 1.148388 |
| C5 | C7 | 1.522734 |
| C5 | C6 | 1.489234 |
| C5 | C9 | 1.510253 |
| C5 | C8 | 1.510145 |
| C6 | C7 | 1.525437 |
| C6 | C10 | 1.483892 |
| C6 | H29 | 1.086087 |
| C7 | H30 | 1.083972 |
| C7 | C11 | 1.468580 |
| C8 | H31 | 1.091757 |
| C8 | H33 | 1.091873 |
| C8 | H32 | 1.087469 |
| C9 | H36 | 1.091619 |
| C9 | H35 | 1.089846 |
| C9 | H34 | 1.092007 |
| C10 | H37 | 1.086054 |
| C10 | C12 | 1.335979 |
| C12 | C13 | 1.498184 |
| C12 | C14 | 1.497830 |
| C13 | H40 | 1.088579 |
| C13 | H38 | 1.092275 |
| C13 | H39 | 1.093176 |
| C14 | H42 | 1.090026 |
| C14 | H43 | 1.093484 |
| C14 | H41 | 1.093253 |
| C15 | H44 | 1.094383 |
| C15 | C17 | 1.464773 |
| C15 | C16 | 1.510347 |
| C16 | C18 | 1.385994 |
| C16 | C19 | 1.391004 |
| C18 | H45 | 1.083406 |
| C18 | C20 | 1.390747 |
| C19 | H46 | 1.083180 |
| C19 | C21 | 1.384914 |
| C20 | C22 | 1.387214 |
| C21 | H47 | 1.082011 |
| C21 | C22 | 1.387136 |
| C22 | H48 | 1.082669 |
| C23 | C24 | 1.389572 |
| C23 | C25 | 1.386613 |
| C24 | C26 | 1.386922 |
| C24 | H49 | 1.083158 |
| C25 | H50 | 1.082786 |
| C25 | C27 | 1.387927 |
| C26 | H51 | 1.082350 |
| C26 | C28 | 1.388965 |
| C27 | C28 | 1.387553 |
| C27 | H52 | 1.082295 |
| C28 | H53 | 1.081954 |
Solvation input
| CPCM Dielectric | -0.03031358Eh |
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 | -1210.10335943 | Eh |
| Nuclear Repulsion | 2489.77048517 | Eh |
| Electronic Energy | -3699.87384460 | Eh |
| One Electron Energy | -6590.70690247 | Eh |
| Two Electron Energy | 2890.83305788 | Eh |
| Potential Energy | -2414.82263617 | Eh |
| Kinetic Energy | 1204.71927675 | Eh |
| Virial Ratio | 2.00446916 | |
| Dispersion correction | -0.027207769 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.83183 | -16.80205 | 1.02978 |
| y | 22.33862 | -22.24957 | 0.08906 |
| z | 12.60562 | -11.97005 | 0.63556 |
| μ [Debye] | 3.08420 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10335943 | Eh |
| Final Single Point Energy | -1210.1305672 | |
| CPCM Dielectric | -0.03031358 | Eh |
| Nuclear Repulsion | 2489.77048517 | Eh |
| Dispersion correction | -0.027207769 | Eh |
Report data
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