GENERAL INFO
| Title: | Cyflumetofen_CONF860_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347591 |
| 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 | 1.334777 |
| F2 | C27 | 1.337494 |
| F3 | C27 | 1.334668 |
| O4 | C28 | 1.428998 |
| O4 | C21 | 1.316102 |
| O5 | C20 | 1.195465 |
| O6 | C21 | 1.192998 |
| O7 | C31 | 1.394959 |
| O7 | C32 | 1.397631 |
| N8 | C23 | 1.148658 |
| C9 | C10 | 1.523666 |
| C9 | C12 | 1.534223 |
| C9 | C13 | 1.534919 |
| C9 | C11 | 1.528576 |
| C10 | C16 | 1.391135 |
| C10 | C17 | 1.393855 |
| C11 | H33 | 1.091424 |
| C11 | H34 | 1.090880 |
| C11 | H35 | 1.091196 |
| C12 | H36 | 1.090337 |
| C12 | H38 | 1.091846 |
| C12 | H37 | 1.091072 |
| C13 | H40 | 1.090768 |
| C13 | H39 | 1.091898 |
| C13 | H41 | 1.090426 |
| C14 | C15 | 1.524901 |
| C14 | C21 | 1.544149 |
| C14 | C23 | 1.459600 |
| C14 | C20 | 1.555702 |
| C15 | C18 | 1.389189 |
| C15 | C19 | 1.389846 |
| C16 | H42 | 1.080815 |
| C16 | C18 | 1.386777 |
| C17 | H43 | 1.082710 |
| C17 | C19 | 1.383253 |
| C18 | H44 | 1.080868 |
| C19 | H45 | 1.081860 |
| C20 | C22 | 1.498504 |
| C22 | C24 | 1.395905 |
| C22 | C25 | 1.389617 |
| C24 | C26 | 1.386803 |
| C24 | C27 | 1.503753 |
| C25 | C29 | 1.385758 |
| C25 | H46 | 1.081312 |
| C26 | C30 | 1.385576 |
| C26 | H47 | 1.080759 |
| C28 | H49 | 1.088575 |
| C28 | C31 | 1.511389 |
| C28 | H48 | 1.091586 |
| C29 | C30 | 1.383171 |
| C29 | H50 | 1.081515 |
| C30 | H51 | 1.081340 |
| C31 | H53 | 1.098100 |
| C31 | H52 | 1.102282 |
| C32 | H56 | 1.089217 |
| C32 | H54 | 1.098216 |
| C32 | H55 | 1.097899 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33334336 | Eh |
| Nuclear Repulsion | 3391.65635208 | Eh |
| Electronic Energy | -4975.98969544 | Eh |
| One Electron Energy | -8913.33847734 | Eh |
| Two Electron Energy | 3937.34878190 | Eh |
| Potential Energy | -3162.30860769 | Eh |
| Kinetic Energy | 1577.97526434 | Eh |
| Virial Ratio | 2.00402926 | |
| Dispersion correction | -0.031564203 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 60.45859 | -59.01590 | 1.44270 |
| y | -18.43993 | 18.36598 | -0.07395 |
| z | -6.70946 | 7.17666 | 0.46720 |
| μ [Debye] | 3.85911 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33334336 | Eh |
| Final Single Point Energy | -1584.36490756 | |
| Nuclear Repulsion | 3391.65635208 | Eh |
| Dispersion correction | -0.031564203 | Eh |
Report data
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