GENERAL INFO
| Title: | Cyphenothrin_RR_CONF187_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458605 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C11 | 1.347014 |
| O1 | C15 | 1.420651 |
| O2 | C11 | 1.205291 |
| O3 | C23 | 1.368253 |
| O3 | C20 | 1.361729 |
| N4 | C17 | 1.148240 |
| C5 | C7 | 1.525942 |
| C5 | C8 | 1.508714 |
| C5 | C6 | 1.489694 |
| C5 | C9 | 1.509020 |
| C6 | C7 | 1.514189 |
| C6 | H29 | 1.087904 |
| C6 | C10 | 1.486664 |
| C7 | H30 | 1.084292 |
| C7 | C11 | 1.467636 |
| C8 | H32 | 1.091899 |
| C8 | H31 | 1.088315 |
| C8 | H33 | 1.092110 |
| C9 | H34 | 1.092162 |
| C9 | H35 | 1.090113 |
| C9 | H36 | 1.091614 |
| C10 | H37 | 1.086609 |
| C10 | C12 | 1.335422 |
| C12 | C13 | 1.497859 |
| C12 | C14 | 1.497879 |
| C13 | H40 | 1.092864 |
| C13 | H39 | 1.093730 |
| C13 | H38 | 1.088612 |
| C14 | H41 | 1.090117 |
| C14 | H43 | 1.093363 |
| C14 | H42 | 1.093222 |
| C15 | H44 | 1.095339 |
| C15 | C17 | 1.464665 |
| C15 | C16 | 1.511677 |
| C16 | C19 | 1.389741 |
| C16 | C18 | 1.386474 |
| C18 | H45 | 1.083255 |
| C18 | C20 | 1.389659 |
| C19 | C21 | 1.385599 |
| C19 | H46 | 1.082846 |
| C20 | C22 | 1.388206 |
| C21 | H47 | 1.081947 |
| C21 | C22 | 1.386168 |
| C22 | H48 | 1.082623 |
| C23 | C25 | 1.389968 |
| C23 | C24 | 1.388337 |
| C24 | C26 | 1.386826 |
| C24 | H49 | 1.082953 |
| C25 | H50 | 1.082963 |
| C25 | C27 | 1.387935 |
| C26 | H51 | 1.082385 |
| C26 | C28 | 1.388081 |
| C27 | C28 | 1.388295 |
| C27 | H52 | 1.082409 |
| C28 | H53 | 1.082009 |
Solvation input
| CPCM Dielectric | -0.02920653Eh |
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 | -1210.10548389 | Eh |
| Nuclear Repulsion | 2478.83444734 | Eh |
| Electronic Energy | -3688.93993123 | Eh |
| One Electron Energy | -6568.98776393 | Eh |
| Two Electron Energy | 2880.04783270 | Eh |
| Potential Energy | -2414.81524617 | Eh |
| Kinetic Energy | 1204.70976228 | Eh |
| Virial Ratio | 2.00447886 | |
| Dispersion correction | -0.026180411 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.53905 | -24.97787 | 1.56118 |
| y | 22.48937 | -22.28758 | 0.20178 |
| z | 9.77128 | -8.76803 | 1.00324 |
| μ [Debye] | 4.74472 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10548389 | Eh |
| Final Single Point Energy | -1210.1316643 | |
| CPCM Dielectric | -0.02920653 | Eh |
| Nuclear Repulsion | 2478.83444734 | Eh |
| Dispersion correction | -0.026180411 | Eh |
Report data
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