GENERAL INFO
| Title: | Cyphenothrin_RR_CONF199_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420570 |
| 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 | C11 | 1.347882 |
| O1 | C15 | 1.418175 |
| O2 | C11 | 1.203788 |
| O3 | C20 | 1.362117 |
| O3 | C23 | 1.370168 |
| N4 | C17 | 1.148657 |
| C5 | C6 | 1.500517 |
| C5 | C9 | 1.508334 |
| C5 | C7 | 1.524032 |
| C5 | C8 | 1.508770 |
| C6 | H29 | 1.085601 |
| C6 | C10 | 1.481377 |
| C6 | C7 | 1.507185 |
| C7 | H30 | 1.085081 |
| C7 | C11 | 1.469806 |
| C8 | H32 | 1.091950 |
| C8 | H33 | 1.092466 |
| C8 | H31 | 1.088118 |
| C9 | H35 | 1.089479 |
| C9 | H34 | 1.092003 |
| C9 | H36 | 1.091626 |
| C10 | H37 | 1.086366 |
| C10 | C12 | 1.336024 |
| C12 | C13 | 1.497929 |
| C12 | C14 | 1.498564 |
| C13 | H40 | 1.092890 |
| C13 | H38 | 1.092775 |
| C13 | H39 | 1.088005 |
| C14 | H42 | 1.093430 |
| C14 | H43 | 1.090121 |
| C14 | H41 | 1.093273 |
| C15 | C17 | 1.465019 |
| C15 | C16 | 1.513717 |
| C15 | H44 | 1.095010 |
| C16 | C18 | 1.388240 |
| C16 | C19 | 1.386903 |
| C18 | H45 | 1.083540 |
| C18 | C20 | 1.387063 |
| C19 | C21 | 1.387629 |
| C19 | H46 | 1.082542 |
| C20 | C22 | 1.390598 |
| C21 | C22 | 1.385990 |
| C21 | H47 | 1.081956 |
| C22 | H48 | 1.082372 |
| C23 | C24 | 1.389361 |
| C23 | C25 | 1.386523 |
| C24 | C26 | 1.387121 |
| C24 | H49 | 1.082988 |
| C25 | C27 | 1.388079 |
| C25 | H50 | 1.082926 |
| C26 | H51 | 1.082337 |
| C26 | C28 | 1.388813 |
| C27 | H52 | 1.082281 |
| C27 | C28 | 1.387639 |
| C28 | H53 | 1.081975 |
Solvation input
| CPCM Dielectric | -0.03079251Eh |
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 | -1210.10639581 | Eh |
| Nuclear Repulsion | 2453.37687111 | Eh |
| Electronic Energy | -3663.48326692 | Eh |
| One Electron Energy | -6518.22326724 | Eh |
| Two Electron Energy | 2854.74000032 | Eh |
| Potential Energy | -2414.81879420 | Eh |
| Kinetic Energy | 1204.71239839 | Eh |
| Virial Ratio | 2.00447742 | |
| Dispersion correction | -0.025955035 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.07876 | -29.72927 | 1.34949 |
| y | 18.01588 | -18.38405 | -0.36817 |
| z | -5.20966 | 3.90420 | -1.30546 |
| μ [Debye] | 4.86335 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10639581 | Eh |
| Final Single Point Energy | -1210.13235085 | |
| CPCM Dielectric | -0.03079251 | Eh |
| Nuclear Repulsion | 2453.37687111 | Eh |
| Dispersion correction | -0.025955035 | Eh |
Report data
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