GENERAL INFO
| Title: | Cyphenothrin_RS_CONF12_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413390 |
| 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 | 1.424535 |
| O1 | C10 | 1.429077 |
| O2 | C16 | 1.422790 |
| O2 | C13 | 1.346852 |
| O3 | C13 | 1.204863 |
| O4 | C21 | 1.360299 |
| O4 | C24 | 1.371148 |
| N5 | C18 | 1.148326 |
| C6 | C7 | 1.487830 |
| C6 | C9 | 1.495540 |
| C6 | H30 | 1.085274 |
| C6 | C8 | 1.524626 |
| C7 | C11 | 1.508589 |
| C7 | C8 | 1.524147 |
| C7 | C12 | 1.510860 |
| C8 | H31 | 1.083361 |
| C8 | C13 | 1.468223 |
| C9 | C10 | 1.463508 |
| C9 | H32 | 1.088091 |
| C10 | C14 | 1.504116 |
| C10 | C15 | 1.505164 |
| C11 | H33 | 1.086190 |
| C11 | H35 | 1.091436 |
| C11 | H34 | 1.091680 |
| C12 | H38 | 1.091621 |
| C12 | H36 | 1.090685 |
| C12 | H37 | 1.091846 |
| C14 | H40 | 1.091938 |
| C14 | H41 | 1.091583 |
| C14 | H39 | 1.090490 |
| C15 | H43 | 1.089023 |
| C15 | H42 | 1.092147 |
| C15 | H44 | 1.090618 |
| C16 | H45 | 1.094976 |
| C16 | C18 | 1.464606 |
| C16 | C17 | 1.511134 |
| C17 | C20 | 1.385904 |
| C17 | C19 | 1.390628 |
| C19 | C21 | 1.388069 |
| C19 | H46 | 1.083793 |
| C20 | C22 | 1.388019 |
| C20 | H47 | 1.082358 |
| C21 | C23 | 1.391069 |
| C22 | H48 | 1.081954 |
| C22 | C23 | 1.383813 |
| C23 | H49 | 1.082776 |
| C24 | C25 | 1.386319 |
| C24 | C26 | 1.389097 |
| C25 | C27 | 1.388469 |
| C25 | H50 | 1.083107 |
| C26 | C28 | 1.386963 |
| C26 | H51 | 1.083252 |
| C27 | H52 | 1.082411 |
| C27 | C29 | 1.387525 |
| C28 | H53 | 1.082336 |
| C28 | C29 | 1.389027 |
| C29 | H54 | 1.082070 |
Solvation input
| CPCM Dielectric | -0.03460672Eh |
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 | -1285.32851814 | Eh |
| Nuclear Repulsion | 2790.21571619 | Eh |
| Electronic Energy | -4075.54423433 | Eh |
| One Electron Energy | -7294.43184869 | Eh |
| Two Electron Energy | 3218.88761437 | Eh |
| Potential Energy | -2565.00874065 | Eh |
| Kinetic Energy | 1279.68022251 | Eh |
| Virial Ratio | 2.00441383 | |
| Dispersion correction | -0.031337954 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.98908 | 15.61287 | -0.37621 |
| y | 13.79626 | -13.61138 | 0.18488 |
| z | -3.86665 | 3.77853 | -0.08812 |
| μ [Debye] | 1.08876 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32851814 | Eh |
| Final Single Point Energy | -1285.35985609 | |
| CPCM Dielectric | -0.03460672 | Eh |
| Nuclear Repulsion | 2790.21571619 | Eh |
| Dispersion correction | -0.031337954 | Eh |
Report data
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