GENERAL INFO
| Title: | Cyphenothrin_RR_CONF792_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420400 |
| 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 | 1.415640 |
| O1 | C11 | 1.348678 |
| O2 | C11 | 1.204120 |
| O3 | C20 | 1.362275 |
| O3 | C23 | 1.370360 |
| N4 | C17 | 1.148392 |
| C5 | C8 | 1.508275 |
| C5 | C7 | 1.523832 |
| C5 | C6 | 1.495759 |
| C5 | C9 | 1.508194 |
| C6 | H29 | 1.086570 |
| C6 | C7 | 1.512193 |
| C6 | C10 | 1.484872 |
| C7 | H30 | 1.084820 |
| C7 | C11 | 1.467504 |
| C8 | H33 | 1.091322 |
| C8 | H32 | 1.087118 |
| C8 | H31 | 1.091466 |
| C9 | H36 | 1.091789 |
| C9 | H34 | 1.089097 |
| C9 | H35 | 1.091351 |
| C10 | H37 | 1.086405 |
| C10 | C12 | 1.335357 |
| C12 | C13 | 1.497774 |
| C12 | C14 | 1.498652 |
| C13 | H40 | 1.093266 |
| C13 | H38 | 1.089180 |
| C13 | H39 | 1.093475 |
| C14 | H41 | 1.093351 |
| C14 | H42 | 1.093406 |
| C14 | H43 | 1.090129 |
| C15 | H44 | 1.093483 |
| C15 | C17 | 1.467380 |
| C15 | C16 | 1.515052 |
| C16 | C18 | 1.386519 |
| C16 | C19 | 1.391088 |
| C18 | H45 | 1.083148 |
| C18 | C20 | 1.390147 |
| C19 | H46 | 1.082425 |
| C19 | C21 | 1.385558 |
| C20 | C22 | 1.386885 |
| C21 | C22 | 1.386209 |
| C21 | H47 | 1.082085 |
| C22 | H48 | 1.082577 |
| C23 | C25 | 1.387006 |
| C23 | C24 | 1.389801 |
| C24 | H49 | 1.083096 |
| C24 | C26 | 1.387159 |
| C25 | C27 | 1.388093 |
| C25 | H50 | 1.083075 |
| C26 | C28 | 1.388914 |
| C26 | H51 | 1.082512 |
| C27 | C28 | 1.387701 |
| C27 | H52 | 1.082480 |
| C28 | H53 | 1.082074 |
Solvation input
| CPCM Dielectric | -0.03251505Eh |
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 | -1210.10472855 | Eh |
| Nuclear Repulsion | 2445.21452821 | Eh |
| Electronic Energy | -3655.31925676 | Eh |
| One Electron Energy | -6502.73920362 | Eh |
| Two Electron Energy | 2847.41994687 | Eh |
| Potential Energy | -2414.82542500 | Eh |
| Kinetic Energy | 1204.72069645 | Eh |
| Virial Ratio | 2.00446911 | |
| Dispersion correction | -0.025377729 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.62180 | -24.84875 | -0.22695 |
| y | 31.48537 | -29.92315 | 1.56222 |
| z | -2.93072 | 1.22048 | -1.71024 |
| μ [Debye] | 5.91586 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10472855 | Eh |
| Final Single Point Energy | -1210.13010628 | |
| CPCM Dielectric | -0.03251505 | Eh |
| Nuclear Repulsion | 2445.21452821 | Eh |
| Dispersion correction | -0.025377729 | Eh |
Report data
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