GENERAL INFO
| Title: | Cyflumetofen_CONF778_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347473 |
| 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 | 1.343563 |
| F2 | C27 | 1.337738 |
| F3 | C27 | 1.332781 |
| O4 | C21 | 1.306857 |
| O4 | C28 | 1.437601 |
| O5 | C20 | 1.196762 |
| O6 | C21 | 1.199117 |
| O7 | C32 | 1.405821 |
| O7 | C31 | 1.402443 |
| N8 | C23 | 1.148099 |
| C9 | C10 | 1.524029 |
| C9 | C13 | 1.533506 |
| C9 | C12 | 1.527981 |
| C9 | C11 | 1.534200 |
| C10 | C16 | 1.391756 |
| C10 | C17 | 1.395740 |
| C11 | H34 | 1.092196 |
| C11 | H35 | 1.090913 |
| C11 | H33 | 1.091769 |
| C12 | H37 | 1.091914 |
| C12 | H38 | 1.091388 |
| C12 | H36 | 1.091704 |
| C13 | H39 | 1.091030 |
| C13 | H41 | 1.092178 |
| C13 | H40 | 1.091745 |
| C14 | C20 | 1.554702 |
| C14 | C21 | 1.542729 |
| C14 | C23 | 1.462839 |
| C14 | C15 | 1.538236 |
| C15 | C18 | 1.388388 |
| C15 | C19 | 1.391439 |
| C16 | C18 | 1.388585 |
| C16 | H42 | 1.081116 |
| C17 | H43 | 1.082936 |
| C17 | C19 | 1.384127 |
| C18 | H44 | 1.080799 |
| C19 | H45 | 1.082405 |
| C20 | C22 | 1.497766 |
| C22 | C25 | 1.389165 |
| C22 | C24 | 1.396087 |
| C24 | C27 | 1.500966 |
| C24 | C26 | 1.387634 |
| C25 | C29 | 1.386018 |
| C25 | H46 | 1.082568 |
| C26 | C30 | 1.386755 |
| C26 | H47 | 1.081477 |
| C28 | C31 | 1.506982 |
| C28 | H49 | 1.090000 |
| C28 | H48 | 1.088828 |
| C29 | C30 | 1.384707 |
| C29 | H50 | 1.081690 |
| C30 | H51 | 1.081580 |
| C31 | H52 | 1.099173 |
| C31 | H53 | 1.098852 |
| C32 | H54 | 1.096771 |
| C32 | H56 | 1.089491 |
| C32 | H55 | 1.096106 |
Solvation input
| CPCM Dielectric | -0.04045533Eh |
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 | -1584.35484408 | Eh |
| Nuclear Repulsion | 3457.67604548 | Eh |
| Electronic Energy | -5042.03088956 | Eh |
| One Electron Energy | -9046.43516397 | Eh |
| Two Electron Energy | 4004.40427441 | Eh |
| Potential Energy | -3162.25176117 | Eh |
| Kinetic Energy | 1577.89691709 | Eh |
| Virial Ratio | 2.00409274 | |
| Dispersion correction | -0.035334604 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 73.92019 | -70.58283 | 3.33736 |
| y | -10.83553 | 12.42876 | 1.59323 |
| z | -13.48982 | 13.15638 | -0.33344 |
| μ [Debye] | 9.43810 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35484408 | Eh |
| Final Single Point Energy | -1584.39017868 | |
| CPCM Dielectric | -0.04045533 | Eh |
| Nuclear Repulsion | 3457.67604548 | Eh |
| Dispersion correction | -0.035334604 | Eh |
Report data
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