GENERAL INFO
| Title: | Cyphenothrin_RR_CONF949_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420379 |
| 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 | 1.416802 |
| O1 | C11 | 1.347298 |
| O2 | C11 | 1.205689 |
| O3 | C23 | 1.370468 |
| O3 | C20 | 1.361934 |
| N4 | C17 | 1.148722 |
| C5 | C7 | 1.521565 |
| C5 | C6 | 1.488344 |
| C5 | C9 | 1.510120 |
| C5 | C8 | 1.508728 |
| C6 | C7 | 1.521050 |
| C6 | C10 | 1.485554 |
| C6 | H29 | 1.088191 |
| C7 | H30 | 1.083919 |
| C7 | C11 | 1.466288 |
| C8 | H32 | 1.092051 |
| C8 | H31 | 1.087518 |
| C8 | H33 | 1.091887 |
| C9 | H36 | 1.092040 |
| C9 | H34 | 1.090149 |
| C9 | H35 | 1.091746 |
| C10 | H37 | 1.087043 |
| C10 | C12 | 1.335282 |
| C12 | C14 | 1.498064 |
| C12 | C13 | 1.498541 |
| C13 | H39 | 1.094010 |
| C13 | H38 | 1.088362 |
| C13 | H40 | 1.092537 |
| C14 | H42 | 1.093128 |
| C14 | H43 | 1.093495 |
| C14 | H41 | 1.089984 |
| C15 | C17 | 1.470669 |
| C15 | C16 | 1.508378 |
| C15 | H44 | 1.094416 |
| C16 | C19 | 1.386678 |
| C16 | C18 | 1.389657 |
| C18 | H45 | 1.083960 |
| C18 | C20 | 1.386262 |
| C19 | H46 | 1.082441 |
| C19 | C21 | 1.388241 |
| C20 | C22 | 1.391995 |
| C21 | C22 | 1.384821 |
| C21 | H47 | 1.081987 |
| C22 | H48 | 1.082456 |
| C23 | C25 | 1.386669 |
| C23 | C24 | 1.389579 |
| C24 | H49 | 1.083041 |
| C24 | C26 | 1.387045 |
| C25 | H50 | 1.082859 |
| C25 | C27 | 1.388062 |
| C26 | H51 | 1.082397 |
| C26 | C28 | 1.388928 |
| C27 | H52 | 1.082352 |
| C27 | C28 | 1.387718 |
| C28 | H53 | 1.082075 |
Solvation input
| CPCM Dielectric | -0.03168837Eh |
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 | -1210.10575710 | Eh |
| Nuclear Repulsion | 2428.99992899 | Eh |
| Electronic Energy | -3639.10568609 | Eh |
| One Electron Energy | -6469.45613637 | Eh |
| Two Electron Energy | 2830.35045028 | Eh |
| Potential Energy | -2414.81781264 | Eh |
| Kinetic Energy | 1204.71205554 | Eh |
| Virial Ratio | 2.00447717 | |
| Dispersion correction | -0.025052892 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.41315 | -23.34840 | 1.06475 |
| y | 17.08788 | -18.33905 | -1.25117 |
| z | -3.28591 | 0.79465 | -2.49125 |
| μ [Debye] | 7.58523 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.1057571 | Eh |
| Final Single Point Energy | -1210.13081 | |
| CPCM Dielectric | -0.03168837 | Eh |
| Nuclear Repulsion | 2428.99992899 | Eh |
| Dispersion correction | -0.025052892 | Eh |
Report data
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