GENERAL INFO
| Title: | Cyphenothrin_RR_CONF31_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458655 |
| 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 | 1.347576 |
| O1 | C15 | 1.416505 |
| O2 | C11 | 1.204217 |
| O3 | C23 | 1.375799 |
| O3 | C20 | 1.360388 |
| N4 | C17 | 1.148367 |
| C5 | C7 | 1.521971 |
| C5 | C6 | 1.495119 |
| C5 | C9 | 1.510454 |
| C5 | C8 | 1.508810 |
| C6 | C7 | 1.521570 |
| C6 | H29 | 1.084501 |
| C6 | C10 | 1.474728 |
| C7 | H30 | 1.084188 |
| C7 | C11 | 1.468089 |
| C8 | H33 | 1.091909 |
| C8 | H31 | 1.091939 |
| C8 | H32 | 1.088028 |
| C9 | H34 | 1.091905 |
| C9 | H36 | 1.089216 |
| C9 | H35 | 1.091911 |
| C10 | C12 | 1.337536 |
| C10 | H37 | 1.085736 |
| C12 | C14 | 1.499386 |
| C12 | C13 | 1.498047 |
| C13 | H39 | 1.093235 |
| C13 | H40 | 1.088185 |
| C13 | H38 | 1.093342 |
| C14 | H43 | 1.093509 |
| C14 | H42 | 1.090078 |
| C14 | H41 | 1.093466 |
| C15 | H44 | 1.095600 |
| C15 | C17 | 1.465671 |
| C15 | C16 | 1.513551 |
| C16 | C19 | 1.384956 |
| C16 | C18 | 1.390590 |
| C18 | H45 | 1.082615 |
| C18 | C20 | 1.388312 |
| C19 | C21 | 1.388852 |
| C19 | H46 | 1.082839 |
| C20 | C22 | 1.392267 |
| C21 | H47 | 1.082065 |
| C21 | C22 | 1.382639 |
| C22 | H48 | 1.082786 |
| C23 | C25 | 1.386052 |
| C23 | C24 | 1.386326 |
| C24 | H49 | 1.082987 |
| C24 | C26 | 1.387921 |
| C25 | C27 | 1.388321 |
| C25 | H50 | 1.082971 |
| C26 | H51 | 1.082387 |
| C26 | C28 | 1.388566 |
| C27 | H52 | 1.082270 |
| C27 | C28 | 1.388594 |
| C28 | H53 | 1.082154 |
Solvation input
| CPCM Dielectric | -0.03107725Eh |
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 | -1210.10671680 | Eh |
| Nuclear Repulsion | 2536.37645085 | Eh |
| Electronic Energy | -3746.48316765 | Eh |
| One Electron Energy | -6684.06583958 | Eh |
| Two Electron Energy | 2937.58267193 | Eh |
| Potential Energy | -2414.81881675 | Eh |
| Kinetic Energy | 1204.71209996 | Eh |
| Virial Ratio | 2.00447793 | |
| Dispersion correction | -0.027551641 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.93376 | -30.21585 | 1.71790 |
| y | 19.27360 | -18.95617 | 0.31743 |
| z | -4.70874 | 3.75850 | -0.95023 |
| μ [Debye] | 5.05485 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.1067168 | Eh |
| Final Single Point Energy | -1210.13426844 | |
| CPCM Dielectric | -0.03107725 | Eh |
| Nuclear Repulsion | 2536.37645085 | Eh |
| Dispersion correction | -0.027551641 | Eh |
Report data
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