GENERAL INFO
| Title: | Cyphenothrin_RR_CONF967_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458803 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.416355 |
| O1 | C11 | 1.347329 |
| O2 | C11 | 1.205619 |
| O3 | C23 | 1.370520 |
| O3 | C20 | 1.361604 |
| N4 | C17 | 1.148964 |
| C5 | C8 | 1.508903 |
| C5 | C7 | 1.519487 |
| C5 | C9 | 1.510295 |
| C5 | C6 | 1.488790 |
| C6 | C7 | 1.523074 |
| C6 | C10 | 1.485445 |
| C6 | H29 | 1.088262 |
| C7 | H30 | 1.083781 |
| C7 | C11 | 1.466086 |
| C8 | H32 | 1.091936 |
| C8 | H31 | 1.087525 |
| C8 | H33 | 1.091782 |
| C9 | H36 | 1.092015 |
| C9 | H34 | 1.090135 |
| C9 | H35 | 1.091740 |
| C10 | C12 | 1.335430 |
| C10 | H37 | 1.086982 |
| C12 | C14 | 1.497822 |
| C12 | C13 | 1.498943 |
| C13 | H39 | 1.094066 |
| C13 | H38 | 1.088203 |
| C13 | H40 | 1.092450 |
| C14 | H42 | 1.093089 |
| C14 | H43 | 1.093463 |
| C14 | H41 | 1.090010 |
| C15 | C17 | 1.470760 |
| C15 | C16 | 1.508591 |
| C15 | H44 | 1.094393 |
| C16 | C19 | 1.386573 |
| C16 | C18 | 1.389496 |
| C18 | H45 | 1.084161 |
| C18 | C20 | 1.386464 |
| C19 | H46 | 1.082409 |
| C19 | C21 | 1.388137 |
| C20 | C22 | 1.391982 |
| C21 | C22 | 1.384953 |
| C21 | H47 | 1.081959 |
| C22 | H48 | 1.082339 |
| C23 | C25 | 1.386801 |
| C23 | C24 | 1.389541 |
| C24 | H49 | 1.082982 |
| C24 | C26 | 1.387105 |
| C25 | H50 | 1.082874 |
| C25 | C27 | 1.388029 |
| C26 | H51 | 1.082389 |
| C26 | C28 | 1.388914 |
| C27 | C28 | 1.387739 |
| C27 | H52 | 1.082356 |
| C28 | H53 | 1.082072 |
Solvation input
| CPCM Dielectric | -0.03179718Eh |
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 | -1210.10520982 | Eh |
| Nuclear Repulsion | 2436.85082072 | Eh |
| Electronic Energy | -3646.95603054 | Eh |
| One Electron Energy | -6485.15822763 | Eh |
| Two Electron Energy | 2838.20219709 | Eh |
| Potential Energy | -2414.81782177 | Eh |
| Kinetic Energy | 1204.71261195 | Eh |
| Virial Ratio | 2.00447625 | |
| Dispersion correction | -0.025332028 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.14847 | -23.10144 | 1.04703 |
| y | 16.32289 | -17.63545 | -1.31256 |
| z | -3.59002 | 1.10234 | -2.48768 |
| μ [Debye] | 7.62863 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10520982 | Eh |
| Final Single Point Energy | -1210.13054185 | |
| CPCM Dielectric | -0.03179718 | Eh |
| Nuclear Repulsion | 2436.85082072 | Eh |
| Dispersion correction | -0.025332028 | Eh |
Report data
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