GENERAL INFO
| Title: | Cyphenothrin_RS_CONF28_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420178 |
| 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 | 1.428549 |
| O1 | C9 | 1.424920 |
| O2 | C13 | 1.346067 |
| O2 | C16 | 1.425736 |
| O3 | C13 | 1.204979 |
| O4 | C24 | 1.372260 |
| O4 | C21 | 1.359410 |
| N5 | C18 | 1.148035 |
| C6 | C7 | 1.488556 |
| C6 | C9 | 1.496976 |
| C6 | H30 | 1.085563 |
| C6 | C8 | 1.520962 |
| C7 | C11 | 1.508456 |
| C7 | C8 | 1.524825 |
| C7 | C12 | 1.510215 |
| C8 | C13 | 1.467490 |
| C8 | H31 | 1.083504 |
| C9 | C10 | 1.463395 |
| C9 | H32 | 1.089017 |
| C10 | C15 | 1.504966 |
| C10 | C14 | 1.504376 |
| C11 | H33 | 1.086817 |
| C11 | H34 | 1.091550 |
| C11 | H35 | 1.091499 |
| C12 | H37 | 1.090817 |
| C12 | H36 | 1.091668 |
| C12 | H38 | 1.091884 |
| C14 | H40 | 1.090658 |
| C14 | H39 | 1.091920 |
| C14 | H41 | 1.090558 |
| C15 | H43 | 1.092122 |
| C15 | H44 | 1.089344 |
| C15 | H42 | 1.091248 |
| C16 | C18 | 1.463790 |
| C16 | H45 | 1.093925 |
| C16 | C17 | 1.508759 |
| C17 | C20 | 1.388899 |
| C17 | C19 | 1.390633 |
| C19 | H46 | 1.082385 |
| C19 | C21 | 1.389706 |
| C20 | H47 | 1.083204 |
| C20 | C22 | 1.387053 |
| C21 | C23 | 1.390546 |
| C22 | C23 | 1.384519 |
| C22 | H48 | 1.082004 |
| C23 | H49 | 1.082895 |
| C24 | C26 | 1.385936 |
| C24 | C25 | 1.388486 |
| C25 | H50 | 1.083212 |
| C25 | C27 | 1.387037 |
| C26 | H51 | 1.082795 |
| C26 | C28 | 1.388619 |
| C27 | H52 | 1.082291 |
| C27 | C29 | 1.389189 |
| C28 | H53 | 1.082341 |
| C28 | C29 | 1.387395 |
| C29 | H54 | 1.082019 |
Solvation input
| CPCM Dielectric | -0.03300431Eh |
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 | -1285.32841684 | Eh |
| Nuclear Repulsion | 2777.06315386 | Eh |
| Electronic Energy | -4062.39157070 | Eh |
| One Electron Energy | -7267.90596240 | Eh |
| Two Electron Energy | 3205.51439170 | Eh |
| Potential Energy | -2565.00915021 | Eh |
| Kinetic Energy | 1279.68073337 | Eh |
| Virial Ratio | 2.00441335 | |
| Dispersion correction | -0.030927491 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.17154 | 14.35196 | 0.18042 |
| y | 16.80207 | -16.21797 | 0.58409 |
| z | -2.07277 | 1.85377 | -0.21900 |
| μ [Debye] | 1.65056 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32841684 | Eh |
| Final Single Point Energy | -1285.35934433 | |
| CPCM Dielectric | -0.03300431 | Eh |
| Nuclear Repulsion | 2777.06315386 | Eh |
| Dispersion correction | -0.030927491 | Eh |
Report data
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