GENERAL INFO
| Title: | Cyflumetofen_CONF746_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347387 |
| 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 | 1.337843 |
| F2 | C27 | 1.335816 |
| F3 | C27 | 1.337834 |
| O4 | C28 | 1.440448 |
| O4 | C21 | 1.311520 |
| O5 | C20 | 1.201527 |
| O6 | C21 | 1.196771 |
| O7 | C32 | 1.409542 |
| O7 | C31 | 1.407060 |
| N8 | C23 | 1.150262 |
| C9 | C12 | 1.533718 |
| C9 | C13 | 1.533195 |
| C9 | C10 | 1.523127 |
| C9 | C11 | 1.527389 |
| C10 | C16 | 1.397695 |
| C10 | C17 | 1.390424 |
| C11 | H34 | 1.091357 |
| C11 | H35 | 1.091096 |
| C11 | H33 | 1.091511 |
| C12 | H36 | 1.090781 |
| C12 | H38 | 1.091891 |
| C12 | H37 | 1.091545 |
| C13 | H40 | 1.090548 |
| C13 | H41 | 1.091789 |
| C13 | H39 | 1.091503 |
| C14 | C15 | 1.523193 |
| C14 | C21 | 1.550029 |
| C14 | C23 | 1.458810 |
| C14 | C20 | 1.557434 |
| C15 | C19 | 1.386412 |
| C15 | C18 | 1.393892 |
| C16 | H42 | 1.082753 |
| C16 | C18 | 1.381725 |
| C17 | H43 | 1.081015 |
| C17 | C19 | 1.389946 |
| C18 | H44 | 1.081186 |
| C19 | H45 | 1.082554 |
| C20 | C22 | 1.488452 |
| C22 | C25 | 1.391035 |
| C22 | C24 | 1.403179 |
| C24 | C26 | 1.386756 |
| C24 | C27 | 1.504579 |
| C25 | C29 | 1.385703 |
| C25 | H46 | 1.081846 |
| C26 | H47 | 1.080669 |
| C26 | C30 | 1.387740 |
| C28 | C31 | 1.505363 |
| C28 | H48 | 1.089704 |
| C28 | H49 | 1.088548 |
| C29 | H50 | 1.081098 |
| C29 | C30 | 1.382725 |
| C30 | H51 | 1.081224 |
| C31 | H53 | 1.097792 |
| C31 | H52 | 1.098363 |
| C32 | H54 | 1.095796 |
| C32 | H55 | 1.089399 |
| C32 | H56 | 1.095843 |
Solvation input
| CPCM Dielectric | -0.04457036Eh |
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 | -1584.34791766 | Eh |
| Nuclear Repulsion | 3369.35026077 | Eh |
| Electronic Energy | -4953.69817842 | Eh |
| One Electron Energy | -8870.17879256 | Eh |
| Two Electron Energy | 3916.48061414 | Eh |
| Potential Energy | -3162.23021313 | Eh |
| Kinetic Energy | 1577.88229548 | Eh |
| Virial Ratio | 2.00409766 | |
| Dispersion correction | -0.030850953 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 54.88764 | -53.56323 | 1.32441 |
| y | -23.36832 | 23.20189 | -0.16643 |
| z | -0.02300 | 1.22972 | 1.20672 |
| μ [Debye] | 4.57378 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34791766 | Eh |
| Final Single Point Energy | -1584.37876861 | |
| CPCM Dielectric | -0.04457036 | Eh |
| Nuclear Repulsion | 3369.35026077 | Eh |
| Dispersion correction | -0.030850953 | Eh |
Report data
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