GENERAL INFO
| Title: | Cyphenothrin_RS_CONF16_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420189 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C9 | 1.424280 |
| O1 | C10 | 1.427968 |
| O2 | C13 | 1.347094 |
| O2 | C16 | 1.423571 |
| O3 | C13 | 1.204854 |
| O4 | C24 | 1.370275 |
| O4 | C21 | 1.361075 |
| N5 | C18 | 1.148472 |
| C6 | C9 | 1.496161 |
| C6 | H30 | 1.085447 |
| C6 | C8 | 1.524430 |
| C6 | C7 | 1.487517 |
| C7 | C11 | 1.508624 |
| C7 | C12 | 1.510816 |
| C7 | C8 | 1.524158 |
| C8 | H31 | 1.083412 |
| C8 | C13 | 1.467792 |
| C9 | C10 | 1.464526 |
| C9 | H32 | 1.088718 |
| C10 | C14 | 1.504575 |
| C10 | C15 | 1.504278 |
| C11 | H33 | 1.086176 |
| C11 | H35 | 1.091476 |
| C11 | H34 | 1.091690 |
| C12 | H38 | 1.091908 |
| C12 | H37 | 1.090668 |
| C12 | H36 | 1.091589 |
| C14 | H39 | 1.091934 |
| C14 | H40 | 1.091289 |
| C14 | H41 | 1.090535 |
| C15 | H43 | 1.089147 |
| C15 | H42 | 1.092038 |
| C15 | H44 | 1.090552 |
| C16 | C17 | 1.511040 |
| C16 | C18 | 1.464380 |
| C16 | H45 | 1.094587 |
| C17 | C19 | 1.390810 |
| C17 | C20 | 1.386555 |
| C19 | H46 | 1.084119 |
| C19 | C21 | 1.387851 |
| C20 | H47 | 1.082219 |
| C20 | C22 | 1.387894 |
| C21 | C23 | 1.390627 |
| C22 | C23 | 1.383683 |
| C22 | H48 | 1.081900 |
| C23 | H49 | 1.082710 |
| C24 | C25 | 1.386704 |
| C24 | C26 | 1.389443 |
| C25 | C27 | 1.387905 |
| C25 | H50 | 1.082847 |
| C26 | C28 | 1.387299 |
| C26 | H51 | 1.083071 |
| C27 | H52 | 1.082373 |
| C27 | C29 | 1.387562 |
| C28 | C29 | 1.388710 |
| C28 | H53 | 1.082347 |
| C29 | H54 | 1.081983 |
Solvation input
| CPCM Dielectric | -0.03392463Eh |
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 | -1285.32879487 | Eh |
| Nuclear Repulsion | 2770.03354996 | Eh |
| Electronic Energy | -4055.36234483 | Eh |
| One Electron Energy | -7254.11075047 | Eh |
| Two Electron Energy | 3198.74840564 | Eh |
| Potential Energy | -2565.00852356 | Eh |
| Kinetic Energy | 1279.67972870 | Eh |
| Virial Ratio | 2.00441444 | |
| Dispersion correction | -0.030879649 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.39264 | 17.01706 | -0.37558 |
| y | 11.33865 | -11.18410 | 0.15455 |
| z | -6.23734 | 6.22119 | -0.01615 |
| μ [Debye] | 1.03312 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32879487 | Eh |
| Final Single Point Energy | -1285.35967451 | |
| CPCM Dielectric | -0.03392463 | Eh |
| Nuclear Repulsion | 2770.03354996 | Eh |
| Dispersion correction | -0.030879649 | Eh |
Report data
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