GENERAL INFO
| Title: | Cyflumetofen_CONF196_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347700 |
| 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 | 1.331697 |
| F2 | C27 | 1.338813 |
| F3 | C27 | 1.335133 |
| O4 | C21 | 1.321271 |
| O4 | C28 | 1.428693 |
| O5 | C20 | 1.193007 |
| O6 | C21 | 1.193487 |
| O7 | C32 | 1.399360 |
| O7 | C31 | 1.392743 |
| N8 | C23 | 1.149478 |
| C9 | C12 | 1.534591 |
| C9 | C10 | 1.524092 |
| C9 | C13 | 1.534184 |
| C9 | C11 | 1.528622 |
| C10 | C16 | 1.396924 |
| C10 | C17 | 1.388043 |
| C11 | H33 | 1.091463 |
| C11 | H35 | 1.091162 |
| C11 | H34 | 1.090836 |
| C12 | H38 | 1.091734 |
| C12 | H36 | 1.090443 |
| C12 | H37 | 1.091375 |
| C13 | H40 | 1.090684 |
| C13 | H39 | 1.091826 |
| C13 | H41 | 1.090306 |
| C14 | C23 | 1.459309 |
| C14 | C21 | 1.532546 |
| C14 | C20 | 1.565363 |
| C14 | C15 | 1.528964 |
| C15 | C18 | 1.392124 |
| C15 | C19 | 1.383911 |
| C16 | H42 | 1.082890 |
| C16 | C18 | 1.380300 |
| C17 | H43 | 1.080923 |
| C17 | C19 | 1.389894 |
| C18 | H44 | 1.079790 |
| C19 | H45 | 1.081978 |
| C20 | C22 | 1.499372 |
| C22 | C24 | 1.400654 |
| C22 | C25 | 1.390841 |
| C24 | C26 | 1.387039 |
| C24 | C27 | 1.507440 |
| C25 | H46 | 1.080836 |
| C25 | C29 | 1.385555 |
| C26 | C30 | 1.386180 |
| C26 | H47 | 1.080325 |
| C28 | H48 | 1.090635 |
| C28 | H49 | 1.089770 |
| C28 | C31 | 1.511584 |
| C29 | H50 | 1.081528 |
| C29 | C30 | 1.381263 |
| C30 | H51 | 1.081379 |
| C31 | H52 | 1.100245 |
| C31 | H53 | 1.101234 |
| C32 | H55 | 1.088297 |
| C32 | H54 | 1.097436 |
| C32 | H56 | 1.096942 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33041731 | Eh |
| Nuclear Repulsion | 3463.43927920 | Eh |
| Electronic Energy | -5047.76969651 | Eh |
| One Electron Energy | -9056.97723107 | Eh |
| Two Electron Energy | 4009.20753456 | Eh |
| Potential Energy | -3162.29896334 | Eh |
| Kinetic Energy | 1577.96854603 | Eh |
| Virial Ratio | 2.00403168 | |
| Dispersion correction | -0.034840798 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 50.72740 | -50.83130 | -0.10391 |
| y | -25.48222 | 24.16999 | -1.31223 |
| z | -22.88351 | 21.46137 | -1.42214 |
| μ [Debye] | 4.92559 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33041731 | Eh |
| Final Single Point Energy | -1584.36525811 | |
| Nuclear Repulsion | 3463.4392792 | Eh |
| Dispersion correction | -0.034840798 | Eh |
Report data
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