GENERAL INFO
| Title: | Cyphenothrin_RR_CONF8_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420398 |
| 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 | 1.352603 |
| O1 | C15 | 1.411590 |
| O2 | C11 | 1.204310 |
| O3 | C23 | 1.367765 |
| O3 | C20 | 1.365161 |
| N4 | C17 | 1.148608 |
| C5 | C6 | 1.491216 |
| C5 | C9 | 1.509592 |
| C5 | C8 | 1.507790 |
| C5 | C7 | 1.525055 |
| C6 | H29 | 1.088857 |
| C6 | C10 | 1.484869 |
| C6 | C7 | 1.516047 |
| C7 | H30 | 1.083506 |
| C7 | C11 | 1.467428 |
| C8 | H33 | 1.091809 |
| C8 | H31 | 1.087082 |
| C8 | H32 | 1.092076 |
| C9 | H35 | 1.092133 |
| C9 | H34 | 1.091791 |
| C9 | H36 | 1.090182 |
| C10 | C12 | 1.335472 |
| C10 | H37 | 1.087579 |
| C12 | C14 | 1.498822 |
| C12 | C13 | 1.497785 |
| C13 | H40 | 1.091843 |
| C13 | H38 | 1.086896 |
| C13 | H39 | 1.094073 |
| C14 | H42 | 1.093344 |
| C14 | H41 | 1.093485 |
| C14 | H43 | 1.090043 |
| C15 | C16 | 1.518814 |
| C15 | H44 | 1.094326 |
| C15 | C17 | 1.470144 |
| C16 | C18 | 1.385994 |
| C16 | C19 | 1.390515 |
| C18 | C20 | 1.388988 |
| C18 | H45 | 1.082262 |
| C19 | C21 | 1.385597 |
| C19 | H46 | 1.082907 |
| C20 | C22 | 1.385488 |
| C21 | C22 | 1.385992 |
| C21 | H47 | 1.081855 |
| C22 | H48 | 1.082449 |
| C23 | C25 | 1.390893 |
| C23 | C24 | 1.389014 |
| C24 | C26 | 1.386747 |
| C24 | H49 | 1.082873 |
| C25 | H50 | 1.082465 |
| C25 | C27 | 1.388391 |
| C26 | C28 | 1.388345 |
| C26 | H51 | 1.082495 |
| C27 | C28 | 1.387950 |
| C27 | H52 | 1.082515 |
| C28 | H53 | 1.081965 |
Solvation input
| CPCM Dielectric | -0.03133937Eh |
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 | -1210.10221167 | Eh |
| Nuclear Repulsion | 2649.04676874 | Eh |
| Electronic Energy | -3859.14898041 | Eh |
| One Electron Energy | -6909.63408739 | Eh |
| Two Electron Energy | 3050.48510697 | Eh |
| Potential Energy | -2414.80635471 | Eh |
| Kinetic Energy | 1204.70414303 | Eh |
| Virial Ratio | 2.00448083 | |
| Dispersion correction | -0.032880276 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.92693 | -28.25048 | 1.67645 |
| y | 8.42998 | -9.11204 | -0.68206 |
| z | -2.17146 | 0.59590 | -1.57557 |
| μ [Debye] | 6.09931 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10221167 | Eh |
| Final Single Point Energy | -1210.13509195 | |
| CPCM Dielectric | -0.03133937 | Eh |
| Nuclear Repulsion | 2649.04676874 | Eh |
| Dispersion correction | -0.032880276 | Eh |
Report data
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