GENERAL INFO
| Title: | Cyphenothrin_RR_CONF41_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413669 |
| 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 | 1.420101 |
| O1 | C11 | 1.342059 |
| O2 | C11 | 1.205642 |
| O3 | C20 | 1.363668 |
| O3 | C23 | 1.369885 |
| N4 | C17 | 1.148419 |
| C5 | C7 | 1.521768 |
| C5 | C6 | 1.498518 |
| C5 | C9 | 1.510417 |
| C5 | C8 | 1.509828 |
| C6 | C7 | 1.517993 |
| C6 | H29 | 1.085007 |
| C6 | C10 | 1.480378 |
| C7 | H30 | 1.084816 |
| C7 | C11 | 1.470627 |
| C8 | H33 | 1.091919 |
| C8 | H31 | 1.087311 |
| C8 | H32 | 1.091866 |
| C9 | H34 | 1.091635 |
| C9 | H36 | 1.089439 |
| C9 | H35 | 1.091971 |
| C10 | C12 | 1.336095 |
| C10 | H37 | 1.086339 |
| C12 | C14 | 1.498296 |
| C12 | C13 | 1.499096 |
| C13 | H38 | 1.091997 |
| C13 | H40 | 1.094098 |
| C13 | H39 | 1.088809 |
| C14 | H43 | 1.090148 |
| C14 | H41 | 1.093410 |
| C14 | H42 | 1.093710 |
| C15 | C17 | 1.464704 |
| C15 | H44 | 1.094895 |
| C15 | C16 | 1.511272 |
| C16 | C19 | 1.386807 |
| C16 | C18 | 1.389307 |
| C18 | C20 | 1.387338 |
| C18 | H45 | 1.083849 |
| C19 | H46 | 1.082587 |
| C19 | C21 | 1.387838 |
| C20 | C22 | 1.389375 |
| C21 | C22 | 1.385061 |
| C21 | H47 | 1.081939 |
| C22 | H48 | 1.082797 |
| C23 | C25 | 1.387404 |
| C23 | C24 | 1.389848 |
| C24 | H49 | 1.082941 |
| C24 | C26 | 1.387274 |
| C25 | H50 | 1.082939 |
| C25 | C27 | 1.387705 |
| C26 | C28 | 1.388967 |
| C26 | H51 | 1.082286 |
| C27 | C28 | 1.387944 |
| C27 | H52 | 1.082418 |
| C28 | H53 | 1.082123 |
Solvation input
| CPCM Dielectric | -0.03124612Eh |
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 | -1210.10404330 | Eh |
| Nuclear Repulsion | 2596.08612717 | Eh |
| Electronic Energy | -3806.19017048 | Eh |
| One Electron Energy | -6803.22369334 | Eh |
| Two Electron Energy | 2997.03352286 | Eh |
| Potential Energy | -2414.81447354 | Eh |
| Kinetic Energy | 1204.71043024 | Eh |
| Virial Ratio | 2.00447710 | |
| Dispersion correction | -0.030059178 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.24309 | -30.66726 | 1.57583 |
| y | 11.43088 | -11.38429 | 0.04659 |
| z | 0.90857 | -1.64408 | -0.73551 |
| μ [Debye] | 4.42184 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.1040433 | Eh |
| Final Single Point Energy | -1210.13410248 | |
| CPCM Dielectric | -0.03124612 | Eh |
| Nuclear Repulsion | 2596.08612717 | Eh |
| Dispersion correction | -0.030059178 | Eh |
Report data
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