GENERAL INFO
| Title: | Cyphenothrin_RR_CONF91_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458799 |
| 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 | 1.344839 |
| O1 | C15 | 1.410553 |
| O2 | C11 | 1.204765 |
| O3 | C20 | 1.361104 |
| O3 | C23 | 1.371559 |
| N4 | C17 | 1.148214 |
| C5 | C9 | 1.509276 |
| C5 | C6 | 1.495391 |
| C5 | C7 | 1.523460 |
| C5 | C8 | 1.510090 |
| C6 | C10 | 1.486632 |
| C6 | H29 | 1.086851 |
| C6 | C7 | 1.515639 |
| C7 | C11 | 1.469854 |
| C7 | H30 | 1.084748 |
| C8 | H33 | 1.086927 |
| C8 | H32 | 1.091669 |
| C8 | H31 | 1.091770 |
| C9 | H34 | 1.089637 |
| C9 | H35 | 1.091696 |
| C9 | H36 | 1.092310 |
| C10 | C12 | 1.334998 |
| C10 | H37 | 1.086319 |
| C12 | C13 | 1.497141 |
| C12 | C14 | 1.497626 |
| C13 | H39 | 1.093427 |
| C13 | H40 | 1.088997 |
| C13 | H38 | 1.093569 |
| C14 | H43 | 1.089989 |
| C14 | H41 | 1.093495 |
| C14 | H42 | 1.093413 |
| C15 | H44 | 1.095422 |
| C15 | C17 | 1.465571 |
| C15 | C16 | 1.517365 |
| C16 | C19 | 1.388240 |
| C16 | C18 | 1.387420 |
| C18 | H45 | 1.082049 |
| C18 | C20 | 1.389851 |
| C19 | H46 | 1.083223 |
| C19 | C21 | 1.386389 |
| C20 | C22 | 1.388796 |
| C21 | C22 | 1.385283 |
| C21 | H47 | 1.081933 |
| C22 | H48 | 1.082673 |
| C23 | C25 | 1.389209 |
| C23 | C24 | 1.386465 |
| C24 | H49 | 1.082754 |
| C24 | C26 | 1.387980 |
| C25 | H50 | 1.083138 |
| C25 | C27 | 1.387422 |
| C26 | C28 | 1.387559 |
| C26 | H51 | 1.082281 |
| C27 | H52 | 1.082363 |
| C27 | C28 | 1.388809 |
| C28 | H53 | 1.082201 |
Solvation input
| CPCM Dielectric | -0.03144067Eh |
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 | -1210.10228919 | Eh |
| Nuclear Repulsion | 2616.86492919 | Eh |
| Electronic Energy | -3826.96721837 | Eh |
| One Electron Energy | -6844.73116974 | Eh |
| Two Electron Energy | 3017.76395137 | Eh |
| Potential Energy | -2414.81432206 | Eh |
| Kinetic Energy | 1204.71203288 | Eh |
| Virial Ratio | 2.00447431 | |
| Dispersion correction | -0.031338564 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.81006 | -31.07765 | 1.73241 |
| y | 9.57053 | -9.88255 | -0.31203 |
| z | 3.92812 | -4.02210 | -0.09398 |
| μ [Debye] | 4.48066 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10228919 | Eh |
| Final Single Point Energy | -1210.13362775 | |
| CPCM Dielectric | -0.03144067 | Eh |
| Nuclear Repulsion | 2616.86492919 | Eh |
| Dispersion correction | -0.031338564 | Eh |
Report data
This HTML file
