GENERAL INFO
| Title: | Cyflumetofen_CONF872_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347589 |
| 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 | 1.334670 |
| F2 | C27 | 1.337816 |
| F3 | C27 | 1.334553 |
| O4 | C28 | 1.428126 |
| O4 | C21 | 1.315242 |
| O5 | C20 | 1.195537 |
| O6 | C21 | 1.193116 |
| O7 | C31 | 1.394405 |
| O7 | C32 | 1.397713 |
| N8 | C23 | 1.148644 |
| C9 | C10 | 1.523602 |
| C9 | C12 | 1.534038 |
| C9 | C13 | 1.534996 |
| C9 | C11 | 1.528535 |
| C10 | C16 | 1.391166 |
| C10 | C17 | 1.393887 |
| C11 | H33 | 1.091352 |
| C11 | H34 | 1.090770 |
| C11 | H35 | 1.091188 |
| C12 | H36 | 1.090259 |
| C12 | H38 | 1.091710 |
| C12 | H37 | 1.090860 |
| C13 | H40 | 1.090721 |
| C13 | H39 | 1.091815 |
| C13 | H41 | 1.090417 |
| C14 | C23 | 1.459600 |
| C14 | C21 | 1.544142 |
| C14 | C20 | 1.555745 |
| C14 | C15 | 1.524561 |
| C15 | C18 | 1.389089 |
| C15 | C19 | 1.389799 |
| C16 | H42 | 1.080774 |
| C16 | C18 | 1.386669 |
| C17 | H43 | 1.082802 |
| C17 | C19 | 1.383330 |
| C18 | H44 | 1.080951 |
| C19 | H45 | 1.081881 |
| C20 | C22 | 1.498424 |
| C22 | C24 | 1.396009 |
| C22 | C25 | 1.389397 |
| C24 | C26 | 1.386713 |
| C24 | C27 | 1.503719 |
| C25 | C29 | 1.385865 |
| C25 | H46 | 1.081347 |
| C26 | C30 | 1.385655 |
| C26 | H47 | 1.080784 |
| C28 | H49 | 1.088643 |
| C28 | C31 | 1.513515 |
| C28 | H48 | 1.092167 |
| C29 | C30 | 1.383156 |
| C29 | H50 | 1.081500 |
| C30 | H51 | 1.081392 |
| C31 | H53 | 1.097437 |
| C31 | H52 | 1.102535 |
| C32 | H54 | 1.098046 |
| C32 | H56 | 1.088870 |
| C32 | H55 | 1.097837 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33261513 | Eh |
| Nuclear Repulsion | 3397.30101338 | Eh |
| Electronic Energy | -4981.63362851 | Eh |
| One Electron Energy | -8924.69341419 | Eh |
| Two Electron Energy | 3943.05978568 | Eh |
| Potential Energy | -3162.31241986 | Eh |
| Kinetic Energy | 1577.97980472 | Eh |
| Virial Ratio | 2.00402591 | |
| Dispersion correction | -0.031647311 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 61.69389 | -60.26032 | 1.43357 |
| y | -17.87395 | 17.79234 | -0.08160 |
| z | -7.01646 | 7.43394 | 0.41748 |
| μ [Debye] | 3.80088 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33261513 | Eh |
| Final Single Point Energy | -1584.36426244 | |
| Nuclear Repulsion | 3397.30101338 | Eh |
| Dispersion correction | -0.031647311 | Eh |
Report data
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