GENERAL INFO
| Title: | Cyphenothrin_RR_CONF212_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420564 |
| 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 | 1.348587 |
| O1 | C15 | 1.416679 |
| O2 | C11 | 1.204371 |
| O3 | C23 | 1.368774 |
| O3 | C20 | 1.365305 |
| N4 | C17 | 1.147861 |
| C5 | C9 | 1.509018 |
| C5 | C7 | 1.526980 |
| C5 | C8 | 1.508753 |
| C5 | C6 | 1.492334 |
| C6 | C10 | 1.487027 |
| C6 | H29 | 1.088043 |
| C6 | C7 | 1.509810 |
| C7 | H30 | 1.084533 |
| C7 | C11 | 1.468316 |
| C8 | H31 | 1.092117 |
| C8 | H33 | 1.091844 |
| C8 | H32 | 1.088588 |
| C9 | H36 | 1.090252 |
| C9 | H35 | 1.092161 |
| C9 | H34 | 1.091817 |
| C10 | H37 | 1.086801 |
| C10 | C12 | 1.335448 |
| C12 | C14 | 1.498501 |
| C12 | C13 | 1.497396 |
| C13 | H38 | 1.093080 |
| C13 | H40 | 1.093369 |
| C13 | H39 | 1.088372 |
| C14 | H41 | 1.093192 |
| C14 | H42 | 1.089998 |
| C14 | H43 | 1.093100 |
| C15 | C17 | 1.465043 |
| C15 | C16 | 1.513650 |
| C15 | H44 | 1.095570 |
| C16 | C18 | 1.389192 |
| C16 | C19 | 1.386406 |
| C18 | H45 | 1.083407 |
| C18 | C20 | 1.385570 |
| C19 | H46 | 1.082798 |
| C19 | C21 | 1.387741 |
| C20 | C22 | 1.390291 |
| C21 | C22 | 1.385025 |
| C21 | H47 | 1.081890 |
| C22 | H48 | 1.082739 |
| C23 | C25 | 1.387973 |
| C23 | C24 | 1.390132 |
| C24 | C26 | 1.387818 |
| C24 | H49 | 1.083169 |
| C25 | C27 | 1.387209 |
| C25 | H50 | 1.082867 |
| C26 | H51 | 1.082328 |
| C26 | C28 | 1.388348 |
| C27 | H52 | 1.082429 |
| C27 | C28 | 1.387953 |
| C28 | H53 | 1.081994 |
Solvation input
| CPCM Dielectric | -0.03011153Eh |
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 | -1210.10516686 | Eh |
| Nuclear Repulsion | 2503.89170574 | Eh |
| Electronic Energy | -3713.99687261 | Eh |
| One Electron Energy | -6618.98974860 | Eh |
| Two Electron Energy | 2904.99287599 | Eh |
| Potential Energy | -2414.81725092 | Eh |
| Kinetic Energy | 1204.71208405 | Eh |
| Virial Ratio | 2.00447666 | |
| Dispersion correction | -0.027586808 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.72836 | -27.24895 | 1.47940 |
| y | 15.48504 | -15.75258 | -0.26755 |
| z | -2.29493 | 1.04236 | -1.25258 |
| μ [Debye] | 4.97386 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10516686 | Eh |
| Final Single Point Energy | -1210.13275367 | |
| CPCM Dielectric | -0.03011153 | Eh |
| Nuclear Repulsion | 2503.89170574 | Eh |
| Dispersion correction | -0.027586808 | Eh |
Report data
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