GENERAL INFO
| Title: | Cyphenothrin_RR_CONF815_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413577 |
| 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 | 1.420491 |
| O1 | C11 | 1.346497 |
| O2 | C11 | 1.204337 |
| O3 | C20 | 1.362390 |
| O3 | C23 | 1.371739 |
| N4 | C17 | 1.148495 |
| C5 | C9 | 1.508751 |
| C5 | C8 | 1.508615 |
| C5 | C6 | 1.497838 |
| C5 | C7 | 1.522756 |
| C6 | H29 | 1.085244 |
| C6 | C7 | 1.514521 |
| C6 | C10 | 1.479401 |
| C7 | H30 | 1.084645 |
| C7 | C11 | 1.468418 |
| C8 | H32 | 1.092184 |
| C8 | H33 | 1.087908 |
| C8 | H31 | 1.091801 |
| C9 | H34 | 1.089378 |
| C9 | H36 | 1.092078 |
| C9 | H35 | 1.091706 |
| C10 | C12 | 1.336603 |
| C10 | H37 | 1.086302 |
| C12 | C14 | 1.499384 |
| C12 | C13 | 1.498086 |
| C13 | H38 | 1.093153 |
| C13 | H40 | 1.093070 |
| C13 | H39 | 1.088287 |
| C14 | H42 | 1.093455 |
| C14 | H43 | 1.093410 |
| C14 | H41 | 1.090159 |
| C15 | C17 | 1.467613 |
| C15 | H44 | 1.093278 |
| C15 | C16 | 1.513469 |
| C16 | C18 | 1.387272 |
| C16 | C19 | 1.390591 |
| C18 | H45 | 1.082830 |
| C18 | C20 | 1.390152 |
| C19 | H46 | 1.082810 |
| C19 | C21 | 1.385900 |
| C20 | C22 | 1.387900 |
| C21 | H47 | 1.082021 |
| C21 | C22 | 1.385515 |
| C22 | H48 | 1.082697 |
| C23 | C25 | 1.389239 |
| C23 | C24 | 1.386198 |
| C24 | C26 | 1.388371 |
| C24 | H49 | 1.082809 |
| C25 | C27 | 1.386811 |
| C25 | H50 | 1.083138 |
| C26 | C28 | 1.387356 |
| C26 | H51 | 1.082329 |
| C27 | C28 | 1.389039 |
| C27 | H52 | 1.082328 |
| C28 | H53 | 1.082082 |
Solvation input
| CPCM Dielectric | -0.03245649Eh |
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 | -1210.10560809 | Eh |
| Nuclear Repulsion | 2465.55762224 | Eh |
| Electronic Energy | -3675.66323033 | Eh |
| One Electron Energy | -6543.63629821 | Eh |
| Two Electron Energy | 2867.97306788 | Eh |
| Potential Energy | -2414.82144652 | Eh |
| Kinetic Energy | 1204.71583843 | Eh |
| Virial Ratio | 2.00447389 | |
| Dispersion correction | -0.025058023 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.24630 | -27.26516 | -0.01886 |
| y | 26.04470 | -24.67592 | 1.36878 |
| z | -4.16972 | 2.46951 | -1.70022 |
| μ [Debye] | 5.54825 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10560809 | Eh |
| Final Single Point Energy | -1210.13066611 | |
| CPCM Dielectric | -0.03245649 | Eh |
| Nuclear Repulsion | 2465.55762224 | Eh |
| Dispersion correction | -0.025058023 | Eh |
Report data
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