GENERAL INFO
| Title: | Cyflumetofen_CONF750_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347606 |
| 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 | 1.331982 |
| F2 | C27 | 1.337522 |
| F3 | C27 | 1.334743 |
| O4 | C21 | 1.317016 |
| O4 | C28 | 1.428818 |
| O5 | C20 | 1.196904 |
| O6 | C21 | 1.192329 |
| O7 | C32 | 1.397566 |
| O7 | C31 | 1.394115 |
| N8 | C23 | 1.148964 |
| C9 | C13 | 1.534189 |
| C9 | C11 | 1.534575 |
| C9 | C10 | 1.523888 |
| C9 | C12 | 1.528459 |
| C10 | C17 | 1.389019 |
| C10 | C16 | 1.396145 |
| C11 | H35 | 1.090323 |
| C11 | H34 | 1.091671 |
| C11 | H33 | 1.090803 |
| C12 | H36 | 1.091209 |
| C12 | H38 | 1.090742 |
| C12 | H37 | 1.091348 |
| C13 | H39 | 1.090329 |
| C13 | H41 | 1.091796 |
| C13 | H40 | 1.090791 |
| C14 | C21 | 1.546934 |
| C14 | C15 | 1.523118 |
| C14 | C23 | 1.459658 |
| C14 | C20 | 1.556913 |
| C15 | C19 | 1.385855 |
| C15 | C18 | 1.392797 |
| C16 | H42 | 1.082650 |
| C16 | C18 | 1.380786 |
| C17 | H43 | 1.080946 |
| C17 | C19 | 1.389329 |
| C18 | H44 | 1.080974 |
| C19 | H45 | 1.082439 |
| C20 | C22 | 1.494018 |
| C22 | C25 | 1.390517 |
| C22 | C24 | 1.399855 |
| C24 | C26 | 1.386963 |
| C24 | C27 | 1.507510 |
| C25 | C29 | 1.384650 |
| C25 | H46 | 1.081027 |
| C26 | H47 | 1.080181 |
| C26 | C30 | 1.386115 |
| C28 | C31 | 1.509937 |
| C28 | H48 | 1.091005 |
| C28 | H49 | 1.088920 |
| C29 | C30 | 1.382138 |
| C29 | H50 | 1.081296 |
| C30 | H51 | 1.081334 |
| C31 | H53 | 1.099717 |
| C31 | H52 | 1.102060 |
| C32 | H56 | 1.097549 |
| C32 | H54 | 1.088825 |
| C32 | H55 | 1.098156 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33405743 | Eh |
| Nuclear Repulsion | 3374.43884645 | Eh |
| Electronic Energy | -4958.77290388 | Eh |
| One Electron Energy | -8878.93231513 | Eh |
| Two Electron Energy | 3920.15941125 | Eh |
| Potential Energy | -3162.30631225 | Eh |
| Kinetic Energy | 1577.97225482 | Eh |
| Virial Ratio | 2.00403163 | |
| Dispersion correction | -0.031019110 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 55.21300 | -54.05887 | 1.15413 |
| y | -22.00835 | 21.92882 | -0.07953 |
| z | -1.78754 | 2.43826 | 0.65072 |
| μ [Debye] | 3.37377 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33405743 | Eh |
| Final Single Point Energy | -1584.36507654 | |
| Nuclear Repulsion | 3374.43884645 | Eh |
| Dispersion correction | -0.031019110 | Eh |
Report data
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