GENERAL INFO
| Title: | Cyphenothrin_RR_CONF725_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420408 |
| 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 | 1.417041 |
| O1 | C11 | 1.347303 |
| O2 | C11 | 1.205900 |
| O3 | C20 | 1.362173 |
| O3 | C23 | 1.371066 |
| N4 | C17 | 1.148842 |
| C5 | C6 | 1.485851 |
| C5 | C8 | 1.508068 |
| C5 | C9 | 1.509602 |
| C5 | C7 | 1.524400 |
| C6 | H29 | 1.088449 |
| C6 | C10 | 1.483017 |
| C6 | C7 | 1.521785 |
| C7 | H30 | 1.084005 |
| C7 | C11 | 1.465227 |
| C8 | H33 | 1.091956 |
| C8 | H32 | 1.088200 |
| C8 | H31 | 1.091821 |
| C9 | H34 | 1.091513 |
| C9 | H35 | 1.092049 |
| C9 | H36 | 1.090147 |
| C10 | H37 | 1.086071 |
| C10 | C12 | 1.335891 |
| C12 | C14 | 1.496148 |
| C12 | C13 | 1.504014 |
| C13 | H38 | 1.092300 |
| C13 | H40 | 1.089999 |
| C13 | H39 | 1.093284 |
| C14 | H43 | 1.093437 |
| C14 | H41 | 1.090134 |
| C14 | H42 | 1.093421 |
| C15 | C17 | 1.470392 |
| C15 | C16 | 1.507658 |
| C15 | H44 | 1.094145 |
| C16 | C19 | 1.386984 |
| C16 | C18 | 1.389415 |
| C18 | H45 | 1.083797 |
| C18 | C20 | 1.385976 |
| C19 | H46 | 1.082671 |
| C19 | C21 | 1.388217 |
| C20 | C22 | 1.391994 |
| C21 | C22 | 1.385137 |
| C21 | H47 | 1.082050 |
| C22 | H48 | 1.082489 |
| C23 | C25 | 1.389326 |
| C23 | C24 | 1.386190 |
| C24 | H49 | 1.082875 |
| C24 | C26 | 1.388468 |
| C25 | C27 | 1.387021 |
| C25 | H50 | 1.083316 |
| C26 | H51 | 1.082459 |
| C26 | C28 | 1.387624 |
| C27 | C28 | 1.389281 |
| C27 | H52 | 1.082407 |
| C28 | H53 | 1.082147 |
Solvation input
| CPCM Dielectric | -0.03088146Eh |
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 | -1210.10572475 | Eh |
| Nuclear Repulsion | 2409.23582960 | Eh |
| Electronic Energy | -3619.34155435 | Eh |
| One Electron Energy | -6430.06164151 | Eh |
| Two Electron Energy | 2810.72008716 | Eh |
| Potential Energy | -2414.81819721 | Eh |
| Kinetic Energy | 1204.71247245 | Eh |
| Virial Ratio | 2.00447680 | |
| Dispersion correction | -0.024777323 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.95817 | -20.43663 | 0.52154 |
| y | 20.96376 | -21.84621 | -0.88245 |
| z | -0.34336 | -1.85522 | -2.19858 |
| μ [Debye] | 6.16588 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10572475 | Eh |
| Final Single Point Energy | -1210.13050208 | |
| CPCM Dielectric | -0.03088146 | Eh |
| Nuclear Repulsion | 2409.2358296 | Eh |
| Dispersion correction | -0.024777323 | Eh |
Report data
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