GENERAL INFO
| Title: | Cyflumetofen_CONF5_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347519 |
| 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 | 1.338196 |
| F2 | C27 | 1.336957 |
| F3 | C27 | 1.336220 |
| O4 | C21 | 1.308909 |
| O4 | C28 | 1.440056 |
| O5 | C20 | 1.197086 |
| O6 | C21 | 1.200026 |
| O7 | C31 | 1.402572 |
| O7 | C32 | 1.408554 |
| N8 | C23 | 1.149008 |
| C9 | C10 | 1.523126 |
| C9 | C13 | 1.534175 |
| C9 | C12 | 1.533587 |
| C9 | C11 | 1.527469 |
| C10 | C16 | 1.397755 |
| C10 | C17 | 1.389401 |
| C11 | H35 | 1.091859 |
| C11 | H33 | 1.091389 |
| C11 | H34 | 1.091717 |
| C12 | H38 | 1.090953 |
| C12 | H37 | 1.092139 |
| C12 | H36 | 1.091854 |
| C13 | H39 | 1.091747 |
| C13 | H41 | 1.092257 |
| C13 | H40 | 1.091107 |
| C14 | C15 | 1.530805 |
| C14 | C23 | 1.459261 |
| C14 | C21 | 1.532959 |
| C14 | C20 | 1.568786 |
| C15 | C19 | 1.384941 |
| C15 | C18 | 1.394190 |
| C16 | C18 | 1.380744 |
| C16 | H42 | 1.082799 |
| C17 | C19 | 1.390770 |
| C17 | H43 | 1.081093 |
| C18 | H44 | 1.080362 |
| C19 | H45 | 1.082242 |
| C20 | C22 | 1.492913 |
| C22 | C25 | 1.389740 |
| C22 | C24 | 1.402975 |
| C24 | C27 | 1.503743 |
| C24 | C26 | 1.386700 |
| C25 | C29 | 1.386577 |
| C25 | H46 | 1.081257 |
| C26 | H47 | 1.080877 |
| C26 | C30 | 1.387410 |
| C28 | H48 | 1.089380 |
| C28 | C31 | 1.513721 |
| C28 | H49 | 1.090192 |
| C29 | C30 | 1.381400 |
| C29 | H50 | 1.081327 |
| C30 | H51 | 1.081548 |
| C31 | H53 | 1.092828 |
| C31 | H52 | 1.098662 |
| C32 | H54 | 1.094605 |
| C32 | H56 | 1.090446 |
| C32 | H55 | 1.096762 |
Solvation input
| CPCM Dielectric | -0.03542250Eh |
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 | -1584.35675310 | Eh |
| Nuclear Repulsion | 3435.53775990 | Eh |
| Electronic Energy | -5019.89451300 | Eh |
| One Electron Energy | -9002.48775280 | Eh |
| Two Electron Energy | 3982.59323980 | Eh |
| Potential Energy | -3162.24844118 | Eh |
| Kinetic Energy | 1577.89168808 | Eh |
| Virial Ratio | 2.00409728 | |
| Dispersion correction | -0.033745676 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.93304 | -36.78785 | -0.85481 |
| y | -21.13734 | 19.68327 | -1.45407 |
| z | -18.37693 | 15.91360 | -2.46333 |
| μ [Debye] | 7.58846 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.3567531 | Eh |
| Final Single Point Energy | -1584.39049878 | |
| CPCM Dielectric | -0.0354225 | Eh |
| Nuclear Repulsion | 3435.5377599 | Eh |
| Dispersion correction | -0.033745676 | Eh |
Report data
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