GENERAL INFO
| Title: | Cyphenothrin_RS_CONF41_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413349 |
| 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 | C10 | 1.428066 |
| O1 | C9 | 1.424423 |
| O2 | C13 | 1.346683 |
| O2 | C16 | 1.425036 |
| O3 | C13 | 1.205319 |
| O4 | C24 | 1.370577 |
| O4 | C21 | 1.362038 |
| N5 | C18 | 1.148380 |
| C6 | H30 | 1.085456 |
| C6 | C9 | 1.496741 |
| C6 | C7 | 1.487854 |
| C6 | C8 | 1.524600 |
| C7 | C8 | 1.522431 |
| C7 | C12 | 1.510792 |
| C7 | C11 | 1.508420 |
| C8 | H31 | 1.083433 |
| C8 | C13 | 1.467913 |
| C9 | C10 | 1.464230 |
| C9 | H32 | 1.088510 |
| C10 | C14 | 1.504713 |
| C10 | C15 | 1.504444 |
| C11 | H35 | 1.091464 |
| C11 | H34 | 1.091668 |
| C11 | H33 | 1.086328 |
| C12 | H37 | 1.091752 |
| C12 | H36 | 1.090718 |
| C12 | H38 | 1.091632 |
| C14 | H41 | 1.092116 |
| C14 | H40 | 1.090652 |
| C14 | H39 | 1.091155 |
| C15 | H42 | 1.089374 |
| C15 | H44 | 1.092401 |
| C15 | H43 | 1.091223 |
| C16 | H45 | 1.094260 |
| C16 | C17 | 1.509876 |
| C16 | C18 | 1.464131 |
| C17 | C20 | 1.387411 |
| C17 | C19 | 1.389392 |
| C19 | C21 | 1.387129 |
| C19 | H46 | 1.084452 |
| C20 | H47 | 1.082174 |
| C20 | C22 | 1.387374 |
| C21 | C23 | 1.391243 |
| C22 | H48 | 1.081983 |
| C22 | C23 | 1.385643 |
| C23 | H49 | 1.082390 |
| C24 | C26 | 1.386490 |
| C24 | C25 | 1.389313 |
| C25 | C27 | 1.386885 |
| C25 | H50 | 1.083190 |
| C26 | C28 | 1.388007 |
| C26 | H51 | 1.082882 |
| C27 | H52 | 1.082398 |
| C27 | C29 | 1.388957 |
| C28 | C29 | 1.387533 |
| C28 | H53 | 1.082351 |
| C29 | H54 | 1.082017 |
Solvation input
| CPCM Dielectric | -0.03378988Eh |
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 | -1285.32868031 | Eh |
| Nuclear Repulsion | 2728.68426692 | Eh |
| Electronic Energy | -4014.01294723 | Eh |
| One Electron Energy | -7171.29954787 | Eh |
| Two Electron Energy | 3157.28660064 | Eh |
| Potential Energy | -2565.00651373 | Eh |
| Kinetic Energy | 1279.67783342 | Eh |
| Virial Ratio | 2.00441584 | |
| Dispersion correction | -0.030618711 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.34591 | 15.61672 | 0.27081 |
| y | 15.11393 | -14.11944 | 0.99449 |
| z | -3.08412 | 3.45635 | 0.37223 |
| μ [Debye] | 2.78545 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32868031 | Eh |
| Final Single Point Energy | -1285.35929902 | |
| CPCM Dielectric | -0.03378988 | Eh |
| Nuclear Repulsion | 2728.68426692 | Eh |
| Dispersion correction | -0.030618711 | Eh |
Report data
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