GENERAL INFO
| Title: | Cyphenothrin_RR_CONF693_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413602 |
| 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 | 1.417393 |
| O1 | C11 | 1.346617 |
| O2 | C11 | 1.205526 |
| O3 | C20 | 1.361334 |
| O3 | C23 | 1.372727 |
| N4 | C17 | 1.148607 |
| C5 | C6 | 1.489832 |
| C5 | C8 | 1.508271 |
| C5 | C9 | 1.509018 |
| C5 | C7 | 1.525557 |
| C6 | H29 | 1.088084 |
| C6 | C10 | 1.486201 |
| C6 | C7 | 1.512922 |
| C7 | H30 | 1.084359 |
| C7 | C11 | 1.468168 |
| C8 | H33 | 1.091962 |
| C8 | H32 | 1.091769 |
| C8 | H31 | 1.088422 |
| C9 | H35 | 1.092092 |
| C9 | H34 | 1.091785 |
| C9 | H36 | 1.090122 |
| C10 | C12 | 1.335342 |
| C10 | H37 | 1.086775 |
| C12 | C14 | 1.498209 |
| C12 | C13 | 1.497842 |
| C13 | H40 | 1.092838 |
| C13 | H38 | 1.088617 |
| C13 | H39 | 1.093783 |
| C14 | H42 | 1.093182 |
| C14 | H41 | 1.090073 |
| C14 | H43 | 1.093361 |
| C15 | C17 | 1.470146 |
| C15 | C16 | 1.508634 |
| C15 | H44 | 1.094216 |
| C16 | C18 | 1.388932 |
| C16 | C19 | 1.387792 |
| C18 | H45 | 1.083649 |
| C18 | C20 | 1.387473 |
| C19 | H46 | 1.082642 |
| C19 | C21 | 1.387329 |
| C20 | C22 | 1.391553 |
| C21 | C22 | 1.385452 |
| C21 | H47 | 1.082004 |
| C22 | H48 | 1.082320 |
| C23 | C25 | 1.389036 |
| C23 | C24 | 1.385787 |
| C24 | H49 | 1.082886 |
| C24 | C26 | 1.388703 |
| C25 | C27 | 1.386769 |
| C25 | H50 | 1.083310 |
| C26 | H51 | 1.082393 |
| C26 | C28 | 1.387508 |
| C27 | H52 | 1.082404 |
| C27 | C28 | 1.389327 |
| C28 | H53 | 1.082103 |
Solvation input
| CPCM Dielectric | -0.03089291Eh |
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 | -1210.10670441 | Eh |
| Nuclear Repulsion | 2400.67968377 | Eh |
| Electronic Energy | -3610.78638818 | Eh |
| One Electron Energy | -6412.90525209 | Eh |
| Two Electron Energy | 2802.11886390 | Eh |
| Potential Energy | -2414.81531203 | Eh |
| Kinetic Energy | 1204.70860762 | Eh |
| Virial Ratio | 2.00448083 | |
| Dispersion correction | -0.024537482 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.14614 | -21.41160 | 0.73454 |
| y | 21.32221 | -22.29935 | -0.97714 |
| z | -0.34675 | -1.90488 | -2.25162 |
| μ [Debye] | 6.51225 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10670441 | Eh |
| Final Single Point Energy | -1210.1312419 | |
| CPCM Dielectric | -0.03089291 | Eh |
| Nuclear Repulsion | 2400.67968377 | Eh |
| Dispersion correction | -0.024537482 | Eh |
Report data
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