GENERAL INFO
| Title: | Cyflumetofen_CONF793_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347376 |
| 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 | 1.342415 |
| F2 | C27 | 1.337601 |
| F3 | C27 | 1.334562 |
| O4 | C21 | 1.308106 |
| O4 | C28 | 1.444454 |
| O5 | C20 | 1.198119 |
| O6 | C21 | 1.200692 |
| O7 | C32 | 1.409554 |
| O7 | C31 | 1.407089 |
| N8 | C23 | 1.149797 |
| C9 | C11 | 1.532951 |
| C9 | C12 | 1.533287 |
| C9 | C10 | 1.522273 |
| C9 | C13 | 1.527102 |
| C10 | C17 | 1.398113 |
| C10 | C16 | 1.389444 |
| C11 | H35 | 1.091263 |
| C11 | H34 | 1.090574 |
| C11 | H33 | 1.090909 |
| C12 | H36 | 1.091204 |
| C12 | H37 | 1.090843 |
| C12 | H38 | 1.091514 |
| C13 | H40 | 1.091249 |
| C13 | H39 | 1.090721 |
| C13 | H41 | 1.091235 |
| C14 | C20 | 1.564590 |
| C14 | C21 | 1.545401 |
| C14 | C23 | 1.458260 |
| C14 | C15 | 1.522189 |
| C15 | C18 | 1.385083 |
| C15 | C19 | 1.394568 |
| C16 | H42 | 1.081076 |
| C16 | C18 | 1.390131 |
| C17 | C19 | 1.381036 |
| C17 | H43 | 1.082597 |
| C18 | H44 | 1.082475 |
| C19 | H45 | 1.083029 |
| C20 | C22 | 1.495531 |
| C22 | C24 | 1.393017 |
| C22 | C25 | 1.391407 |
| C24 | C26 | 1.389718 |
| C24 | C27 | 1.496822 |
| C25 | C29 | 1.384603 |
| C25 | H46 | 1.080588 |
| C26 | C30 | 1.384108 |
| C26 | H47 | 1.082382 |
| C28 | H49 | 1.089744 |
| C28 | C31 | 1.505708 |
| C28 | H48 | 1.088228 |
| C29 | C30 | 1.385684 |
| C29 | H50 | 1.081162 |
| C30 | H51 | 1.081123 |
| C31 | H53 | 1.099576 |
| C31 | H52 | 1.098276 |
| C32 | H55 | 1.096043 |
| C32 | H54 | 1.089821 |
| C32 | H56 | 1.095908 |
Solvation input
| CPCM Dielectric | -0.04679790Eh |
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 | -1584.34507166 | Eh |
| Nuclear Repulsion | 3477.58767523 | Eh |
| Electronic Energy | -5061.93274689 | Eh |
| One Electron Energy | -9085.89959450 | Eh |
| Two Electron Energy | 4023.96684761 | Eh |
| Potential Energy | -3162.24777596 | Eh |
| Kinetic Energy | 1577.90270430 | Eh |
| Virial Ratio | 2.00408287 | |
| Dispersion correction | -0.034080590 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.19506 | -27.70562 | 1.48943 |
| y | -6.62502 | 8.83062 | 2.20560 |
| z | -33.15298 | 29.66696 | -3.48603 |
| μ [Debye] | 11.14788 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34507166 | Eh |
| Final Single Point Energy | -1584.37915225 | |
| CPCM Dielectric | -0.0467979 | Eh |
| Nuclear Repulsion | 3477.58767523 | Eh |
| Dispersion correction | -0.034080590 | Eh |
Report data
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