GENERAL INFO
| Title: | Cyflumetofen_CONF371_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347546 |
| 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 | 1.342646 |
| F2 | C27 | 1.336490 |
| F3 | C27 | 1.335435 |
| O4 | C28 | 1.439578 |
| O4 | C21 | 1.309012 |
| O5 | C20 | 1.198800 |
| O6 | C21 | 1.198920 |
| O7 | C31 | 1.402624 |
| O7 | C32 | 1.406155 |
| N8 | C23 | 1.148179 |
| C9 | C10 | 1.523602 |
| C9 | C12 | 1.534371 |
| C9 | C11 | 1.527477 |
| C9 | C13 | 1.532672 |
| C10 | C16 | 1.391698 |
| C10 | C17 | 1.395373 |
| C11 | H34 | 1.091364 |
| C11 | H35 | 1.092007 |
| C11 | H33 | 1.091778 |
| C12 | H37 | 1.092326 |
| C12 | H38 | 1.091225 |
| C12 | H36 | 1.091975 |
| C13 | H40 | 1.090937 |
| C13 | H39 | 1.091963 |
| C13 | H41 | 1.092180 |
| C14 | C23 | 1.459582 |
| C14 | C20 | 1.563143 |
| C14 | C15 | 1.525141 |
| C14 | C21 | 1.542202 |
| C15 | C18 | 1.389823 |
| C15 | C19 | 1.390165 |
| C16 | H42 | 1.080988 |
| C16 | C18 | 1.386544 |
| C17 | H43 | 1.082874 |
| C17 | C19 | 1.383753 |
| C18 | H44 | 1.081907 |
| C19 | H45 | 1.082386 |
| C20 | C22 | 1.494524 |
| C22 | C24 | 1.393946 |
| C22 | C25 | 1.392992 |
| C24 | C26 | 1.389598 |
| C24 | C27 | 1.497672 |
| C25 | C29 | 1.384466 |
| C25 | H46 | 1.081651 |
| C26 | H47 | 1.082713 |
| C26 | C30 | 1.384319 |
| C28 | C31 | 1.506175 |
| C28 | H49 | 1.088835 |
| C28 | H48 | 1.090270 |
| C29 | H50 | 1.081828 |
| C29 | C30 | 1.386014 |
| C30 | H51 | 1.081642 |
| C31 | H53 | 1.099266 |
| C31 | H52 | 1.098972 |
| C32 | H55 | 1.096622 |
| C32 | H56 | 1.089559 |
| C32 | H54 | 1.096811 |
Solvation input
| CPCM Dielectric | -0.03730016Eh |
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 | -1584.35412220 | Eh |
| Nuclear Repulsion | 3579.31778581 | Eh |
| Electronic Energy | -5163.67190802 | Eh |
| One Electron Energy | -9289.46209181 | Eh |
| Two Electron Energy | 4125.79018379 | Eh |
| Potential Energy | -3162.26770919 | Eh |
| Kinetic Energy | 1577.91358698 | Eh |
| Virial Ratio | 2.00408168 | |
| Dispersion correction | -0.037346688 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.56134 | -33.83438 | 1.72697 |
| y | -4.51604 | 5.56946 | 1.05343 |
| z | -41.04916 | 37.51730 | -3.53187 |
| μ [Debye] | 10.34553 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.3541222 | Eh |
| Final Single Point Energy | -1584.39146889 | |
| CPCM Dielectric | -0.03730016 | Eh |
| Nuclear Repulsion | 3579.31778581 | Eh |
| Dispersion correction | -0.037346688 | Eh |
Report data
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