GENERAL INFO
| Title: | Cyphenothrin_RR_CONF130_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420596 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.419120 |
| O1 | C11 | 1.343725 |
| O2 | C11 | 1.206047 |
| O3 | C20 | 1.362611 |
| O3 | C23 | 1.368486 |
| N4 | C17 | 1.148304 |
| C5 | C8 | 1.509448 |
| C5 | C9 | 1.510654 |
| C5 | C6 | 1.488953 |
| C5 | C7 | 1.522940 |
| C6 | H29 | 1.086370 |
| C6 | C10 | 1.484413 |
| C6 | C7 | 1.524097 |
| C7 | C11 | 1.469087 |
| C7 | H30 | 1.084123 |
| C8 | H31 | 1.092022 |
| C8 | H32 | 1.091755 |
| C8 | H33 | 1.087763 |
| C9 | H35 | 1.092111 |
| C9 | H36 | 1.089950 |
| C9 | H34 | 1.091602 |
| C10 | C12 | 1.336112 |
| C10 | H37 | 1.086142 |
| C12 | C13 | 1.499096 |
| C12 | C14 | 1.497264 |
| C13 | H40 | 1.089389 |
| C13 | H38 | 1.092186 |
| C13 | H39 | 1.093618 |
| C14 | H42 | 1.093313 |
| C14 | H41 | 1.093513 |
| C14 | H43 | 1.090148 |
| C15 | C17 | 1.464860 |
| C15 | H44 | 1.094796 |
| C15 | C16 | 1.511096 |
| C16 | C19 | 1.386159 |
| C16 | C18 | 1.390429 |
| C18 | H45 | 1.083583 |
| C18 | C20 | 1.387238 |
| C19 | H46 | 1.082502 |
| C19 | C21 | 1.387889 |
| C20 | C22 | 1.390119 |
| C21 | C22 | 1.384560 |
| C21 | H47 | 1.081930 |
| C22 | H48 | 1.082772 |
| C23 | C25 | 1.389494 |
| C23 | C24 | 1.388003 |
| C24 | H49 | 1.082950 |
| C24 | C26 | 1.387282 |
| C25 | H50 | 1.082872 |
| C25 | C27 | 1.387673 |
| C26 | C28 | 1.388000 |
| C26 | H51 | 1.082398 |
| C27 | H52 | 1.082387 |
| C27 | C28 | 1.388392 |
| C28 | H53 | 1.081967 |
Solvation input
| CPCM Dielectric | -0.03027297Eh |
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 | -1210.10313611 | Eh |
| Nuclear Repulsion | 2580.61628885 | Eh |
| Electronic Energy | -3790.71942496 | Eh |
| One Electron Energy | -6772.35510083 | Eh |
| Two Electron Energy | 2981.63567587 | Eh |
| Potential Energy | -2414.81694569 | Eh |
| Kinetic Energy | 1204.71380958 | Eh |
| Virial Ratio | 2.00447353 | |
| Dispersion correction | -0.029302708 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.56999 | -24.48079 | 1.08920 |
| y | 10.82639 | -10.91485 | -0.08846 |
| z | -4.74287 | 4.15871 | -0.58417 |
| μ [Debye] | 3.14960 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10313611 | Eh |
| Final Single Point Energy | -1210.13243882 | |
| CPCM Dielectric | -0.03027297 | Eh |
| Nuclear Repulsion | 2580.61628885 | Eh |
| Dispersion correction | -0.029302708 | Eh |
Report data
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