GENERAL INFO
| Title: | Cyphenothrin_RR_CONF515_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458729 |
| 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 | C15 | 1.423744 |
| O1 | C11 | 1.341131 |
| O2 | C11 | 1.206305 |
| O3 | C20 | 1.358689 |
| O3 | C23 | 1.374671 |
| N4 | C17 | 1.148258 |
| C5 | C8 | 1.510688 |
| C5 | C9 | 1.511057 |
| C5 | C6 | 1.498508 |
| C5 | C7 | 1.518834 |
| C6 | H29 | 1.084470 |
| C6 | C10 | 1.476606 |
| C6 | C7 | 1.523820 |
| C7 | H30 | 1.084480 |
| C7 | C11 | 1.469590 |
| C8 | H33 | 1.091970 |
| C8 | H31 | 1.091920 |
| C8 | H32 | 1.087318 |
| C9 | H34 | 1.089190 |
| C9 | H35 | 1.091756 |
| C9 | H36 | 1.092028 |
| C10 | H37 | 1.086293 |
| C10 | C12 | 1.337201 |
| C12 | C14 | 1.499314 |
| C12 | C13 | 1.497921 |
| C13 | H40 | 1.093265 |
| C13 | H39 | 1.093548 |
| C13 | H38 | 1.088011 |
| C14 | H41 | 1.090089 |
| C14 | H42 | 1.093420 |
| C14 | H43 | 1.093511 |
| C15 | C17 | 1.464705 |
| C15 | H44 | 1.093918 |
| C15 | C16 | 1.508506 |
| C16 | C19 | 1.384866 |
| C16 | C18 | 1.392985 |
| C18 | H45 | 1.083764 |
| C18 | C20 | 1.386399 |
| C19 | H46 | 1.082153 |
| C19 | C21 | 1.389673 |
| C20 | C22 | 1.393633 |
| C21 | C22 | 1.381962 |
| C21 | H47 | 1.081986 |
| C22 | H48 | 1.082864 |
| C23 | C25 | 1.385657 |
| C23 | C24 | 1.387568 |
| C24 | C26 | 1.387567 |
| C24 | H49 | 1.083399 |
| C25 | H50 | 1.082881 |
| C25 | C27 | 1.388473 |
| C26 | C28 | 1.388931 |
| C26 | H51 | 1.082341 |
| C27 | H52 | 1.082315 |
| C27 | C28 | 1.387622 |
| C28 | H53 | 1.082160 |
Solvation input
| CPCM Dielectric | -0.03080799Eh |
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 | -1210.10483100 | Eh |
| Nuclear Repulsion | 2549.86409602 | Eh |
| Electronic Energy | -3759.96892702 | Eh |
| One Electron Energy | -6710.78688864 | Eh |
| Two Electron Energy | 2950.81796163 | Eh |
| Potential Energy | -2414.81393945 | Eh |
| Kinetic Energy | 1204.70910845 | Eh |
| Virial Ratio | 2.00447886 | |
| Dispersion correction | -0.027435050 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.80038 | -29.18527 | 1.61510 |
| y | 12.59562 | -12.69036 | -0.09474 |
| z | -2.27625 | 1.69799 | -0.57826 |
| μ [Debye] | 4.36710 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.104831 | Eh |
| Final Single Point Energy | -1210.13226605 | |
| CPCM Dielectric | -0.03080799 | Eh |
| Nuclear Repulsion | 2549.86409602 | Eh |
| Dispersion correction | -0.027435050 | Eh |
Report data
This HTML file
