GENERAL INFO
| Title: | Cyphenothrin_RS_CONF25_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420180 |
| 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 | 1.424396 |
| O1 | C10 | 1.427959 |
| O2 | C13 | 1.346125 |
| O2 | C16 | 1.425768 |
| O3 | C13 | 1.205241 |
| O4 | C21 | 1.361577 |
| O4 | C24 | 1.370776 |
| N5 | C18 | 1.148238 |
| C6 | C9 | 1.496841 |
| C6 | H30 | 1.085512 |
| C6 | C7 | 1.488111 |
| C6 | C8 | 1.524729 |
| C7 | C12 | 1.510864 |
| C7 | C8 | 1.522655 |
| C7 | C11 | 1.508713 |
| C8 | C13 | 1.467779 |
| C8 | H31 | 1.083354 |
| C9 | H32 | 1.088766 |
| C9 | C10 | 1.464711 |
| C10 | C15 | 1.505592 |
| C10 | C14 | 1.504238 |
| C11 | H33 | 1.091754 |
| C11 | H34 | 1.091529 |
| C11 | H35 | 1.086312 |
| C12 | H36 | 1.090685 |
| C12 | H37 | 1.091807 |
| C12 | H38 | 1.091588 |
| C14 | H40 | 1.092105 |
| C14 | H39 | 1.090530 |
| C14 | H41 | 1.091161 |
| C15 | H44 | 1.092058 |
| C15 | H42 | 1.089285 |
| C15 | H43 | 1.091498 |
| C16 | H45 | 1.094342 |
| C16 | C18 | 1.464390 |
| C16 | C17 | 1.509490 |
| C17 | C19 | 1.391018 |
| C17 | C20 | 1.387218 |
| C19 | H46 | 1.083991 |
| C19 | C21 | 1.387764 |
| C20 | C22 | 1.388255 |
| C20 | H47 | 1.081937 |
| C21 | C23 | 1.390668 |
| C22 | C23 | 1.383956 |
| C22 | H48 | 1.081979 |
| C23 | H49 | 1.082790 |
| C24 | C26 | 1.386774 |
| C24 | C25 | 1.389392 |
| C25 | H50 | 1.083188 |
| C25 | C27 | 1.386855 |
| C26 | C28 | 1.388050 |
| C26 | H51 | 1.082945 |
| C27 | H52 | 1.082369 |
| C27 | C29 | 1.388969 |
| C28 | H53 | 1.082392 |
| C28 | C29 | 1.387678 |
| C29 | H54 | 1.082082 |
Solvation input
| CPCM Dielectric | -0.03394563Eh |
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 | -1285.32882659 | Eh |
| Nuclear Repulsion | 2793.42384087 | Eh |
| Electronic Energy | -4078.75266746 | Eh |
| One Electron Energy | -7300.43675179 | Eh |
| Two Electron Energy | 3221.68408434 | Eh |
| Potential Energy | -2565.00317274 | Eh |
| Kinetic Energy | 1279.67434615 | Eh |
| Virial Ratio | 2.00441869 | |
| Dispersion correction | -0.031889748 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.65006 | 17.14747 | -0.50259 |
| y | 15.63019 | -14.95669 | 0.67350 |
| z | -0.58447 | 0.63464 | 0.05018 |
| μ [Debye] | 2.13981 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32882659 | Eh |
| Final Single Point Energy | -1285.36071634 | |
| CPCM Dielectric | -0.03394563 | Eh |
| Nuclear Repulsion | 2793.42384087 | Eh |
| Dispersion correction | -0.031889748 | Eh |
Report data
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