GENERAL INFO
| Title: | Cyphenothrin_RR_CONF152_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420587 |
| 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 | 1.417743 |
| O1 | C11 | 1.347639 |
| O2 | C11 | 1.204119 |
| O3 | C23 | 1.367942 |
| O3 | C20 | 1.365907 |
| N4 | C17 | 1.148134 |
| C5 | C7 | 1.523309 |
| C5 | C6 | 1.499529 |
| C5 | C8 | 1.509106 |
| C5 | C9 | 1.509369 |
| C6 | C7 | 1.513387 |
| C6 | H29 | 1.084694 |
| C6 | C10 | 1.476657 |
| C7 | H30 | 1.084681 |
| C7 | C11 | 1.469191 |
| C8 | H33 | 1.092302 |
| C8 | H32 | 1.091939 |
| C8 | H31 | 1.088497 |
| C9 | H36 | 1.089261 |
| C9 | H35 | 1.092049 |
| C9 | H34 | 1.091768 |
| C10 | H37 | 1.086251 |
| C10 | C12 | 1.337163 |
| C12 | C13 | 1.498696 |
| C12 | C14 | 1.499561 |
| C13 | H40 | 1.092972 |
| C13 | H38 | 1.088367 |
| C13 | H39 | 1.093875 |
| C14 | H42 | 1.093531 |
| C14 | H43 | 1.090174 |
| C14 | H41 | 1.093466 |
| C15 | C17 | 1.464666 |
| C15 | C16 | 1.512439 |
| C15 | H44 | 1.095473 |
| C16 | C18 | 1.389554 |
| C16 | C19 | 1.385998 |
| C18 | H45 | 1.083569 |
| C18 | C20 | 1.384893 |
| C19 | H46 | 1.082635 |
| C19 | C21 | 1.388054 |
| C20 | C22 | 1.390291 |
| C21 | C22 | 1.384886 |
| C21 | H47 | 1.081863 |
| C22 | H48 | 1.082843 |
| C23 | C24 | 1.388473 |
| C23 | C25 | 1.390205 |
| C24 | C26 | 1.386790 |
| C24 | H49 | 1.082903 |
| C25 | H50 | 1.083099 |
| C25 | C27 | 1.388208 |
| C26 | H51 | 1.082412 |
| C26 | C28 | 1.388481 |
| C27 | H52 | 1.082448 |
| C27 | C28 | 1.388033 |
| C28 | H53 | 1.081972 |
Solvation input
| CPCM Dielectric | -0.03125182Eh |
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 | -1210.10684308 | Eh |
| Nuclear Repulsion | 2486.91581425 | Eh |
| Electronic Energy | -3697.02265733 | Eh |
| One Electron Energy | -6585.01890081 | Eh |
| Two Electron Energy | 2887.99624348 | Eh |
| Potential Energy | -2414.81481006 | Eh |
| Kinetic Energy | 1204.70796698 | Eh |
| Virial Ratio | 2.00448148 | |
| Dispersion correction | -0.026537012 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.42199 | -32.64643 | 1.77557 |
| y | 13.90280 | -14.25634 | -0.35354 |
| z | -5.18836 | 3.86055 | -1.32781 |
| μ [Debye] | 5.70673 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10684308 | Eh |
| Final Single Point Energy | -1210.13338009 | |
| CPCM Dielectric | -0.03125182 | Eh |
| Nuclear Repulsion | 2486.91581425 | Eh |
| Dispersion correction | -0.026537012 | Eh |
Report data
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