GENERAL INFO
| Title: | Cyflumetofen_CONF127_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347445 |
| 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 | 1.340267 |
| F2 | C27 | 1.336845 |
| F3 | C27 | 1.334693 |
| O4 | C21 | 1.309689 |
| O4 | C28 | 1.442825 |
| O5 | C20 | 1.201071 |
| O6 | C21 | 1.197951 |
| O7 | C31 | 1.406950 |
| O7 | C32 | 1.412133 |
| N8 | C23 | 1.150280 |
| C9 | C10 | 1.523092 |
| C9 | C13 | 1.533401 |
| C9 | C12 | 1.533848 |
| C9 | C11 | 1.527159 |
| C10 | C16 | 1.397338 |
| C10 | C17 | 1.390741 |
| C11 | H33 | 1.091302 |
| C11 | H34 | 1.090999 |
| C11 | H35 | 1.091615 |
| C12 | H37 | 1.091503 |
| C12 | H36 | 1.090909 |
| C12 | H38 | 1.091829 |
| C13 | H40 | 1.090506 |
| C13 | H41 | 1.091684 |
| C13 | H39 | 1.091547 |
| C14 | C21 | 1.547735 |
| C14 | C15 | 1.523431 |
| C14 | C23 | 1.458642 |
| C14 | C20 | 1.555555 |
| C15 | C19 | 1.386111 |
| C15 | C18 | 1.393108 |
| C16 | H42 | 1.082495 |
| C16 | C18 | 1.381636 |
| C17 | H43 | 1.081031 |
| C17 | C19 | 1.389818 |
| C18 | H44 | 1.081565 |
| C19 | H45 | 1.082442 |
| C20 | C22 | 1.490932 |
| C22 | C24 | 1.402603 |
| C22 | C25 | 1.391160 |
| C24 | C26 | 1.386463 |
| C24 | C27 | 1.502734 |
| C25 | C29 | 1.385825 |
| C25 | H46 | 1.080588 |
| C26 | C30 | 1.387173 |
| C26 | H47 | 1.080516 |
| C28 | C31 | 1.509479 |
| C28 | H49 | 1.091361 |
| C28 | H48 | 1.091552 |
| C29 | C30 | 1.382518 |
| C29 | H50 | 1.081024 |
| C30 | H51 | 1.081084 |
| C31 | H53 | 1.092269 |
| C31 | H52 | 1.097917 |
| C32 | H54 | 1.093263 |
| C32 | H55 | 1.095279 |
| C32 | H56 | 1.089794 |
Solvation input
| CPCM Dielectric | -0.04114722Eh |
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 | -1584.34699569 | Eh |
| Nuclear Repulsion | 3402.51731689 | Eh |
| Electronic Energy | -4986.86431258 | Eh |
| One Electron Energy | -8935.20705069 | Eh |
| Two Electron Energy | 3948.34273811 | Eh |
| Potential Energy | -3162.23867895 | Eh |
| Kinetic Energy | 1577.89168326 | Eh |
| Virial Ratio | 2.00409110 | |
| Dispersion correction | -0.032636066 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 52.03412 | -50.57772 | 1.45640 |
| y | -13.09984 | 14.22654 | 1.12670 |
| z | 5.79015 | -3.68881 | 2.10133 |
| μ [Debye] | 7.10166 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34699569 | Eh |
| Final Single Point Energy | -1584.37963176 | |
| CPCM Dielectric | -0.04114722 | Eh |
| Nuclear Repulsion | 3402.51731689 | Eh |
| Dispersion correction | -0.032636066 | Eh |
Report data
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