GENERAL INFO
| Title: | Cyphenothrin_RS_CONF37_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459010 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C24H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C10 | 1.428863 |
| O1 | C9 | 1.424180 |
| O2 | C13 | 1.345984 |
| O2 | C16 | 1.423463 |
| O3 | C13 | 1.205121 |
| O4 | C24 | 1.370189 |
| O4 | C21 | 1.361017 |
| N5 | C18 | 1.148231 |
| C6 | H30 | 1.085366 |
| C6 | C9 | 1.495781 |
| C6 | C7 | 1.488192 |
| C6 | C8 | 1.525565 |
| C7 | C11 | 1.508433 |
| C7 | C8 | 1.522986 |
| C7 | C12 | 1.511116 |
| C8 | H31 | 1.083434 |
| C8 | C13 | 1.469188 |
| C9 | C10 | 1.464101 |
| C9 | H32 | 1.088055 |
| C10 | C14 | 1.503810 |
| C10 | C15 | 1.505271 |
| C11 | H33 | 1.091968 |
| C11 | H35 | 1.086309 |
| C11 | H34 | 1.091763 |
| C12 | H38 | 1.090915 |
| C12 | H37 | 1.091617 |
| C12 | H36 | 1.091837 |
| C14 | H41 | 1.091569 |
| C14 | H39 | 1.090528 |
| C14 | H40 | 1.091971 |
| C15 | H43 | 1.089215 |
| C15 | H42 | 1.092193 |
| C15 | H44 | 1.090740 |
| C16 | H45 | 1.095148 |
| C16 | C18 | 1.465109 |
| C16 | C17 | 1.510857 |
| C17 | C20 | 1.387291 |
| C17 | C19 | 1.388555 |
| C19 | C21 | 1.387700 |
| C19 | H46 | 1.084489 |
| C20 | C22 | 1.386952 |
| C20 | H47 | 1.082252 |
| C21 | C23 | 1.390913 |
| C22 | H48 | 1.082001 |
| C22 | C23 | 1.386238 |
| C23 | H49 | 1.082326 |
| C24 | C25 | 1.386761 |
| C24 | C26 | 1.389398 |
| C25 | C27 | 1.387991 |
| C25 | H50 | 1.083025 |
| C26 | C28 | 1.387184 |
| C26 | H51 | 1.083163 |
| C27 | C29 | 1.387643 |
| C27 | H52 | 1.082447 |
| C28 | H53 | 1.082496 |
| C28 | C29 | 1.389113 |
| C29 | H54 | 1.082059 |
Solvation input
| CPCM Dielectric | -0.03452812Eh |
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 | -1285.32815142 | Eh |
| Nuclear Repulsion | 2739.38237695 | Eh |
| Electronic Energy | -4024.71052837 | Eh |
| One Electron Energy | -7192.74065360 | Eh |
| Two Electron Energy | 3168.03012523 | Eh |
| Potential Energy | -2565.00154152 | Eh |
| Kinetic Energy | 1279.67339010 | Eh |
| Virial Ratio | 2.00441891 | |
| Dispersion correction | -0.030682573 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.99767 | 14.23889 | 0.24122 |
| y | 15.39286 | -14.57428 | 0.81857 |
| z | -3.05306 | 3.58392 | 0.53086 |
| μ [Debye] | 2.55456 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32815142 | Eh |
| Final Single Point Energy | -1285.35883399 | |
| CPCM Dielectric | -0.03452812 | Eh |
| Nuclear Repulsion | 2739.38237695 | Eh |
| Dispersion correction | -0.030682573 | Eh |
Report data
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