GENERAL INFO
| Title: | Cyphenothrin_RR_CONF807_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413579 |
| 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 | 1.347477 |
| O1 | C15 | 1.417965 |
| O2 | C11 | 1.204284 |
| O3 | C20 | 1.362608 |
| O3 | C23 | 1.372123 |
| N4 | C17 | 1.148524 |
| C5 | C9 | 1.508610 |
| C5 | C8 | 1.508179 |
| C5 | C7 | 1.523723 |
| C5 | C6 | 1.496772 |
| C6 | C7 | 1.512685 |
| C6 | H29 | 1.086177 |
| C6 | C10 | 1.483735 |
| C7 | C11 | 1.468219 |
| C7 | H30 | 1.084523 |
| C8 | H33 | 1.091608 |
| C8 | H32 | 1.087843 |
| C8 | H31 | 1.091679 |
| C9 | H36 | 1.092449 |
| C9 | H34 | 1.089877 |
| C9 | H35 | 1.091752 |
| C10 | H37 | 1.086259 |
| C10 | C12 | 1.335592 |
| C12 | C14 | 1.498347 |
| C12 | C13 | 1.496929 |
| C13 | H40 | 1.088258 |
| C13 | H38 | 1.092753 |
| C13 | H39 | 1.092874 |
| C14 | H43 | 1.092982 |
| C14 | H41 | 1.093191 |
| C14 | H42 | 1.089977 |
| C15 | C17 | 1.467368 |
| C15 | H44 | 1.093369 |
| C15 | C16 | 1.514159 |
| C16 | C18 | 1.386465 |
| C16 | C19 | 1.390635 |
| C18 | H45 | 1.082790 |
| C18 | C20 | 1.390397 |
| C19 | H46 | 1.082520 |
| C19 | C21 | 1.385736 |
| C20 | C22 | 1.387312 |
| C21 | H47 | 1.081865 |
| C21 | C22 | 1.385725 |
| C22 | H48 | 1.082576 |
| C23 | C24 | 1.388765 |
| C23 | C25 | 1.385116 |
| C24 | C26 | 1.386676 |
| C24 | H49 | 1.082344 |
| C25 | C27 | 1.388321 |
| C25 | H50 | 1.082149 |
| C26 | C28 | 1.387948 |
| C26 | H51 | 1.081847 |
| C27 | C28 | 1.386743 |
| C27 | H52 | 1.081482 |
| C28 | H53 | 1.081945 |
Solvation input
| CPCM Dielectric | -0.03239039Eh |
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 | -1210.10503428 | Eh |
| Nuclear Repulsion | 2455.99738656 | Eh |
| Electronic Energy | -3666.10242084 | Eh |
| One Electron Energy | -6524.44966963 | Eh |
| Two Electron Energy | 2858.34724879 | Eh |
| Potential Energy | -2414.84163885 | Eh |
| Kinetic Energy | 1204.73660457 | Eh |
| Virial Ratio | 2.00445610 | |
| Dispersion correction | -0.025304936 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.29102 | -25.55815 | -0.26713 |
| y | 29.78373 | -28.22666 | 1.55707 |
| z | -4.37394 | 2.78620 | -1.58775 |
| μ [Debye] | 5.69315 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10503428 | Eh |
| Final Single Point Energy | -1210.13033922 | |
| CPCM Dielectric | -0.03239039 | Eh |
| Nuclear Repulsion | 2455.99738656 | Eh |
| Dispersion correction | -0.025304936 | Eh |
Report data
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