GENERAL INFO
| Title: | Cyflumetofen_CONF607_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347499 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H24F3NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C27 | 1.337509 |
| F2 | C27 | 1.332587 |
| F3 | C27 | 1.341695 |
| O4 | C21 | 1.309897 |
| O4 | C28 | 1.436643 |
| O5 | C20 | 1.198015 |
| O6 | C21 | 1.195930 |
| O7 | C31 | 1.402086 |
| O7 | C32 | 1.405552 |
| N8 | C23 | 1.148978 |
| C9 | C11 | 1.533801 |
| C9 | C10 | 1.523709 |
| C9 | C13 | 1.534071 |
| C9 | C12 | 1.527627 |
| C10 | C16 | 1.398531 |
| C10 | C17 | 1.390195 |
| C11 | H34 | 1.090855 |
| C11 | H33 | 1.092121 |
| C11 | H35 | 1.091835 |
| C12 | H38 | 1.091633 |
| C12 | H37 | 1.091348 |
| C12 | H36 | 1.091871 |
| C13 | H41 | 1.091730 |
| C13 | H39 | 1.092188 |
| C13 | H40 | 1.091085 |
| C14 | C15 | 1.522122 |
| C14 | C21 | 1.549094 |
| C14 | C23 | 1.459500 |
| C14 | C20 | 1.551008 |
| C15 | C19 | 1.384803 |
| C15 | C18 | 1.393741 |
| C16 | C18 | 1.380711 |
| C16 | H42 | 1.082723 |
| C17 | H43 | 1.081242 |
| C17 | C19 | 1.390583 |
| C18 | H44 | 1.082901 |
| C19 | H45 | 1.082567 |
| C20 | C22 | 1.499372 |
| C22 | C25 | 1.389645 |
| C22 | C24 | 1.399413 |
| C24 | C26 | 1.386590 |
| C24 | C27 | 1.500220 |
| C25 | H46 | 1.081251 |
| C25 | C29 | 1.387688 |
| C26 | H47 | 1.081084 |
| C26 | C30 | 1.387115 |
| C28 | H49 | 1.089061 |
| C28 | C31 | 1.506506 |
| C28 | H48 | 1.090047 |
| C29 | C30 | 1.383104 |
| C29 | H50 | 1.081847 |
| C30 | H51 | 1.081602 |
| C31 | H53 | 1.098859 |
| C31 | H52 | 1.098597 |
| C32 | H56 | 1.096137 |
| C32 | H55 | 1.089374 |
| C32 | H54 | 1.096257 |
Solvation input
| CPCM Dielectric | -0.03613195Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.35637090 | Eh |
| Nuclear Repulsion | 3437.20073296 | Eh |
| Electronic Energy | -5021.55710386 | Eh |
| One Electron Energy | -9005.94648180 | Eh |
| Two Electron Energy | 3984.38937794 | Eh |
| Potential Energy | -3162.26968365 | Eh |
| Kinetic Energy | 1577.91331275 | Eh |
| Virial Ratio | 2.00408328 | |
| Dispersion correction | -0.033051326 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 52.04025 | -51.46411 | 0.57614 |
| y | -15.29608 | 15.94398 | 0.64790 |
| z | 2.23289 | -0.77368 | 1.45921 |
| μ [Debye] | 4.31433 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.3563709 | Eh |
| Final Single Point Energy | -1584.38942223 | |
| CPCM Dielectric | -0.03613195 | Eh |
| Nuclear Repulsion | 3437.20073296 | Eh |
| Dispersion correction | -0.033051326 | Eh |
Report data
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