GENERAL INFO
| Title: | Cyflumetofen_CONF752_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347383 |
| 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 | 1.338086 |
| F2 | C27 | 1.335804 |
| F3 | C27 | 1.338973 |
| O4 | C28 | 1.440520 |
| O4 | C21 | 1.310980 |
| O5 | C20 | 1.201375 |
| O6 | C21 | 1.197081 |
| O7 | C32 | 1.409235 |
| O7 | C31 | 1.407244 |
| N8 | C23 | 1.150403 |
| C9 | C13 | 1.533504 |
| C9 | C10 | 1.523280 |
| C9 | C11 | 1.533317 |
| C9 | C12 | 1.526942 |
| C10 | C16 | 1.397608 |
| C10 | C17 | 1.390331 |
| C11 | H33 | 1.090573 |
| C11 | H35 | 1.091756 |
| C11 | H34 | 1.091403 |
| C12 | H36 | 1.091322 |
| C12 | H38 | 1.090990 |
| C12 | H37 | 1.091491 |
| C13 | H39 | 1.090900 |
| C13 | H41 | 1.091908 |
| C13 | H40 | 1.091557 |
| C14 | C15 | 1.522493 |
| C14 | C21 | 1.548579 |
| C14 | C23 | 1.459776 |
| C14 | C20 | 1.557658 |
| C15 | C19 | 1.386236 |
| C15 | C18 | 1.393689 |
| C16 | H42 | 1.082531 |
| C16 | C18 | 1.381715 |
| C17 | H43 | 1.081085 |
| C17 | C19 | 1.390208 |
| C18 | H44 | 1.081419 |
| C19 | H45 | 1.082473 |
| C20 | C22 | 1.488376 |
| C22 | C25 | 1.390994 |
| C22 | C24 | 1.403173 |
| C24 | C26 | 1.386272 |
| C24 | C27 | 1.503684 |
| C25 | C29 | 1.385950 |
| C25 | H46 | 1.081426 |
| C26 | H47 | 1.080612 |
| C26 | C30 | 1.387417 |
| C28 | C31 | 1.504968 |
| C28 | H48 | 1.089840 |
| C28 | H49 | 1.088639 |
| C29 | H50 | 1.081015 |
| C29 | C30 | 1.382652 |
| C30 | H51 | 1.081177 |
| C31 | H53 | 1.098074 |
| C31 | H52 | 1.098840 |
| C32 | H55 | 1.089924 |
| C32 | H54 | 1.096311 |
| C32 | H56 | 1.096284 |
Solvation input
| CPCM Dielectric | -0.04501090Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.34786859 | Eh |
| Nuclear Repulsion | 3373.49402567 | Eh |
| Electronic Energy | -4957.84189426 | Eh |
| One Electron Energy | -8878.53906611 | Eh |
| Two Electron Energy | 3920.69717185 | Eh |
| Potential Energy | -3162.23168238 | Eh |
| Kinetic Energy | 1577.88381378 | Eh |
| Virial Ratio | 2.00409666 | |
| Dispersion correction | -0.030958923 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 54.60521 | -53.20095 | 1.40427 |
| y | -22.69670 | 22.48591 | -0.21079 |
| z | -1.25165 | 2.45237 | 1.20071 |
| μ [Debye] | 4.72673 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34786859 | Eh |
| Final Single Point Energy | -1584.37882751 | |
| CPCM Dielectric | -0.0450109 | Eh |
| Nuclear Repulsion | 3373.49402567 | Eh |
| Dispersion correction | -0.030958923 | Eh |
Report data
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