GENERAL INFO
| Title: | Cyphenothrin_RR_CONF73_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413590 |
| 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 | 1.414070 |
| O1 | C11 | 1.349818 |
| O2 | C11 | 1.204385 |
| O3 | C20 | 1.365077 |
| O3 | C23 | 1.371437 |
| N4 | C17 | 1.148479 |
| C5 | C6 | 1.488033 |
| C5 | C9 | 1.509962 |
| C5 | C8 | 1.508729 |
| C5 | C7 | 1.523374 |
| C6 | C10 | 1.486234 |
| C6 | H29 | 1.088230 |
| C6 | C7 | 1.520689 |
| C7 | C11 | 1.466571 |
| C7 | H30 | 1.083795 |
| C8 | H31 | 1.091175 |
| C8 | H33 | 1.092050 |
| C8 | H32 | 1.087499 |
| C9 | H36 | 1.092011 |
| C9 | H35 | 1.092100 |
| C9 | H34 | 1.090187 |
| C10 | H37 | 1.086935 |
| C10 | C12 | 1.335459 |
| C12 | C13 | 1.497550 |
| C12 | C14 | 1.498330 |
| C13 | H39 | 1.092959 |
| C13 | H38 | 1.093673 |
| C13 | H40 | 1.088281 |
| C14 | H42 | 1.093153 |
| C14 | H43 | 1.093366 |
| C14 | H41 | 1.090027 |
| C15 | C16 | 1.514045 |
| C15 | H44 | 1.095400 |
| C15 | C17 | 1.465992 |
| C16 | C19 | 1.388606 |
| C16 | C18 | 1.387350 |
| C18 | H45 | 1.083252 |
| C18 | C20 | 1.388860 |
| C19 | H46 | 1.082997 |
| C19 | C21 | 1.386497 |
| C20 | C22 | 1.387502 |
| C21 | C22 | 1.386158 |
| C21 | H47 | 1.081982 |
| C22 | H48 | 1.082647 |
| C23 | C25 | 1.389484 |
| C23 | C24 | 1.386532 |
| C24 | H49 | 1.082830 |
| C24 | C26 | 1.388459 |
| C25 | H50 | 1.083334 |
| C25 | C27 | 1.387110 |
| C26 | H51 | 1.082383 |
| C26 | C28 | 1.387681 |
| C27 | C28 | 1.389089 |
| C27 | H52 | 1.082355 |
| C28 | H53 | 1.082081 |
Solvation input
| CPCM Dielectric | -0.02980261Eh |
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 | -1210.10476610 | Eh |
| Nuclear Repulsion | 2549.60880117 | Eh |
| Electronic Energy | -3759.71356727 | Eh |
| One Electron Energy | -6710.36052812 | Eh |
| Two Electron Energy | 2950.64696085 | Eh |
| Potential Energy | -2414.81612433 | Eh |
| Kinetic Energy | 1204.71135822 | Eh |
| Virial Ratio | 2.00447693 | |
| Dispersion correction | -0.028312576 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.62821 | -28.13588 | 1.49233 |
| y | 16.89564 | -16.60965 | 0.28598 |
| z | -1.55502 | 0.40389 | -1.15113 |
| μ [Debye] | 4.84539 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.1047661 | Eh |
| Final Single Point Energy | -1210.13307868 | |
| CPCM Dielectric | -0.02980261 | Eh |
| Nuclear Repulsion | 2549.60880117 | Eh |
| Dispersion correction | -0.028312576 | Eh |
Report data
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