GENERAL INFO
| Title: | Cyflumetofen_CONF710_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347612 |
| 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 | 1.335799 |
| F2 | C27 | 1.337332 |
| F3 | C27 | 1.336065 |
| O4 | C21 | 1.313952 |
| O4 | C28 | 1.431393 |
| O5 | C20 | 1.193288 |
| O6 | C21 | 1.198764 |
| O7 | C32 | 1.398564 |
| O7 | C31 | 1.396470 |
| N8 | C23 | 1.148203 |
| C9 | C11 | 1.535161 |
| C9 | C12 | 1.528146 |
| C9 | C10 | 1.522687 |
| C9 | C13 | 1.533555 |
| C10 | C17 | 1.388527 |
| C10 | C16 | 1.395380 |
| C11 | H33 | 1.090473 |
| C11 | H35 | 1.091656 |
| C11 | H34 | 1.090859 |
| C12 | H37 | 1.090641 |
| C12 | H36 | 1.091137 |
| C12 | H38 | 1.091137 |
| C13 | H39 | 1.090563 |
| C13 | H40 | 1.090895 |
| C13 | H41 | 1.091643 |
| C14 | C23 | 1.459268 |
| C14 | C21 | 1.537002 |
| C14 | C20 | 1.567582 |
| C14 | C15 | 1.524891 |
| C15 | C19 | 1.385068 |
| C15 | C18 | 1.394223 |
| C16 | C18 | 1.380414 |
| C16 | H42 | 1.082641 |
| C17 | H43 | 1.080707 |
| C17 | C19 | 1.387691 |
| C18 | H44 | 1.081769 |
| C19 | H45 | 1.081702 |
| C20 | C22 | 1.500690 |
| C22 | C25 | 1.393113 |
| C22 | C24 | 1.391819 |
| C24 | C26 | 1.390187 |
| C24 | C27 | 1.500353 |
| C25 | C29 | 1.383292 |
| C25 | H46 | 1.080632 |
| C26 | H47 | 1.082084 |
| C26 | C30 | 1.382299 |
| C28 | H48 | 1.090667 |
| C28 | C31 | 1.518947 |
| C28 | H49 | 1.088552 |
| C29 | H50 | 1.081739 |
| C29 | C30 | 1.386003 |
| C30 | H51 | 1.081396 |
| C31 | H52 | 1.099553 |
| C31 | H53 | 1.100042 |
| C32 | H56 | 1.097418 |
| C32 | H55 | 1.097272 |
| C32 | H54 | 1.088892 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.32917299 | Eh |
| Nuclear Repulsion | 3488.85796005 | Eh |
| Electronic Energy | -5073.18713305 | Eh |
| One Electron Energy | -9106.77148362 | Eh |
| Two Electron Energy | 4033.58435058 | Eh |
| Potential Energy | -3162.30836465 | Eh |
| Kinetic Energy | 1577.97919166 | Eh |
| Virial Ratio | 2.00402412 | |
| Dispersion correction | -0.034521429 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.48075 | -28.41229 | 1.06846 |
| y | -7.73013 | 8.94873 | 1.21860 |
| z | -44.68446 | 41.91023 | -2.77423 |
| μ [Debye] | 8.16663 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.32917299 | Eh |
| Final Single Point Energy | -1584.36369442 | |
| Nuclear Repulsion | 3488.85796005 | Eh |
| Dispersion correction | -0.034521429 | Eh |
Report data
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