GENERAL INFO
| Title: | Cyphenothrin_RS_CONF15_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420191 |
| 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 | 1.427331 |
| O1 | C9 | 1.424314 |
| O2 | C13 | 1.350685 |
| O2 | C16 | 1.410492 |
| O3 | C13 | 1.204123 |
| O4 | C21 | 1.359677 |
| O4 | C24 | 1.372779 |
| N5 | C18 | 1.148857 |
| C6 | C7 | 1.487917 |
| C6 | C9 | 1.496855 |
| C6 | C8 | 1.522758 |
| C6 | H30 | 1.085428 |
| C7 | C8 | 1.523739 |
| C7 | C12 | 1.510878 |
| C7 | C11 | 1.508380 |
| C8 | H31 | 1.083380 |
| C8 | C13 | 1.464791 |
| C9 | C10 | 1.464750 |
| C9 | H32 | 1.088630 |
| C10 | C14 | 1.504497 |
| C10 | C15 | 1.505004 |
| C11 | H34 | 1.091644 |
| C11 | H35 | 1.091536 |
| C11 | H33 | 1.086389 |
| C12 | H37 | 1.091802 |
| C12 | H36 | 1.090775 |
| C12 | H38 | 1.091980 |
| C14 | H41 | 1.092029 |
| C14 | H39 | 1.091234 |
| C14 | H40 | 1.090598 |
| C15 | H42 | 1.092176 |
| C15 | H43 | 1.089323 |
| C15 | H44 | 1.091090 |
| C16 | C18 | 1.470963 |
| C16 | C17 | 1.518794 |
| C16 | H45 | 1.094246 |
| C17 | C19 | 1.390068 |
| C17 | C20 | 1.387926 |
| C19 | C21 | 1.389721 |
| C19 | H46 | 1.081691 |
| C20 | C22 | 1.387701 |
| C20 | H47 | 1.082943 |
| C21 | C23 | 1.390314 |
| C22 | H48 | 1.082072 |
| C22 | C23 | 1.382884 |
| C23 | H49 | 1.082701 |
| C24 | C25 | 1.388619 |
| C24 | C26 | 1.385860 |
| C25 | C27 | 1.387244 |
| C25 | H50 | 1.083283 |
| C26 | C28 | 1.388632 |
| C26 | H51 | 1.082886 |
| C27 | C29 | 1.389636 |
| C27 | H52 | 1.082364 |
| C28 | C29 | 1.387736 |
| C28 | H53 | 1.082369 |
| C29 | H54 | 1.082087 |
Solvation input
| CPCM Dielectric | -0.03634331Eh |
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 | -1285.32635242 | Eh |
| Nuclear Repulsion | 2810.61547818 | Eh |
| Electronic Energy | -4095.94183060 | Eh |
| One Electron Energy | -7335.52759180 | Eh |
| Two Electron Energy | 3239.58576120 | Eh |
| Potential Energy | -2564.99551293 | Eh |
| Kinetic Energy | 1279.66916051 | Eh |
| Virial Ratio | 2.00442082 | |
| Dispersion correction | -0.032069903 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.79492 | 13.56936 | 1.77444 |
| y | 15.60888 | -14.96248 | 0.64640 |
| z | 1.49895 | 0.84127 | 2.34022 |
| μ [Debye] | 7.64363 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32635242 | Eh |
| Final Single Point Energy | -1285.35842232 | |
| CPCM Dielectric | -0.03634331 | Eh |
| Nuclear Repulsion | 2810.61547818 | Eh |
| Dispersion correction | -0.032069903 | Eh |
Report data
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