GENERAL INFO
| Title: | Cyflumetofen_CONF220_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347697 |
| 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 | 1.341158 |
| F2 | C27 | 1.334614 |
| F3 | C27 | 1.333900 |
| O4 | C28 | 1.428668 |
| O4 | C21 | 1.317030 |
| O5 | C20 | 1.191388 |
| O6 | C21 | 1.195346 |
| O7 | C32 | 1.399046 |
| O7 | C31 | 1.394028 |
| N8 | C23 | 1.148939 |
| C9 | C10 | 1.523614 |
| C9 | C12 | 1.528445 |
| C9 | C11 | 1.533938 |
| C9 | C13 | 1.534895 |
| C10 | C16 | 1.388706 |
| C10 | C17 | 1.395845 |
| C11 | H34 | 1.090334 |
| C11 | H33 | 1.091816 |
| C11 | H35 | 1.090623 |
| C12 | H36 | 1.091112 |
| C12 | H37 | 1.090881 |
| C12 | H38 | 1.091316 |
| C13 | H39 | 1.091191 |
| C13 | H40 | 1.091754 |
| C13 | H41 | 1.090846 |
| C14 | C23 | 1.460093 |
| C14 | C21 | 1.544378 |
| C14 | C20 | 1.561231 |
| C14 | C15 | 1.522294 |
| C15 | C18 | 1.383884 |
| C15 | C19 | 1.391926 |
| C16 | H42 | 1.080780 |
| C16 | C18 | 1.388515 |
| C17 | H43 | 1.083068 |
| C17 | C19 | 1.381034 |
| C18 | H44 | 1.082073 |
| C19 | H45 | 1.080789 |
| C20 | C22 | 1.502138 |
| C22 | C24 | 1.394797 |
| C22 | C25 | 1.389259 |
| C24 | C26 | 1.387597 |
| C24 | C27 | 1.501538 |
| C25 | C29 | 1.385442 |
| C25 | H46 | 1.080937 |
| C26 | H47 | 1.080965 |
| C26 | C30 | 1.385050 |
| C28 | H49 | 1.089986 |
| C28 | C31 | 1.509497 |
| C28 | H48 | 1.090603 |
| C29 | C30 | 1.383914 |
| C29 | H50 | 1.081622 |
| C30 | H51 | 1.081339 |
| C31 | H53 | 1.101576 |
| C31 | H52 | 1.099965 |
| C32 | H55 | 1.096999 |
| C32 | H54 | 1.089091 |
| C32 | H56 | 1.097604 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33245166 | Eh |
| Nuclear Repulsion | 3447.51663005 | Eh |
| Electronic Energy | -5031.84908171 | Eh |
| One Electron Energy | -9025.15714620 | Eh |
| Two Electron Energy | 3993.30806449 | Eh |
| Potential Energy | -3162.30657324 | Eh |
| Kinetic Energy | 1577.97412158 | Eh |
| Virial Ratio | 2.00402943 | |
| Dispersion correction | -0.034194486 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 46.75033 | -46.26776 | 0.48257 |
| y | -22.02060 | 20.70408 | -1.31652 |
| z | -33.21901 | 32.32261 | -0.89639 |
| μ [Debye] | 4.23009 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33245166 | Eh |
| Final Single Point Energy | -1584.36664615 | |
| Nuclear Repulsion | 3447.51663005 | Eh |
| Dispersion correction | -0.034194486 | Eh |
Report data
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