GENERAL INFO
| Title: | Hydramethylnon_CONF4_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344670 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C25H24F6N4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C34 | 1.338948 |
| F2 | C34 | 1.337652 |
| F3 | C34 | 1.334306 |
| F4 | C35 | 1.337841 |
| F5 | C35 | 1.336873 |
| F6 | C35 | 1.339340 |
| N7 | H46 | 1.004422 |
| N7 | C12 | 1.441100 |
| N7 | C16 | 1.353834 |
| N8 | C13 | 1.439951 |
| N8 | C16 | 1.271543 |
| N9 | N10 | 1.314990 |
| N9 | C16 | 1.389865 |
| N9 | H47 | 1.013921 |
| N10 | C17 | 1.289885 |
| C11 | C15 | 1.528651 |
| C11 | C14 | 1.523207 |
| C11 | C13 | 1.536432 |
| C11 | C12 | 1.530697 |
| C12 | H36 | 1.097882 |
| C12 | H37 | 1.092805 |
| C13 | H38 | 1.098876 |
| C13 | H39 | 1.094522 |
| C14 | H40 | 1.092124 |
| C14 | H42 | 1.091997 |
| C14 | H41 | 1.091470 |
| C15 | H45 | 1.089429 |
| C15 | H43 | 1.091416 |
| C15 | H44 | 1.092128 |
| C17 | C18 | 1.472067 |
| C17 | C19 | 1.451533 |
| C18 | C20 | 1.337045 |
| C18 | H48 | 1.086590 |
| C19 | H49 | 1.084340 |
| C19 | C21 | 1.341170 |
| C20 | H50 | 1.086716 |
| C20 | C22 | 1.463056 |
| C21 | C23 | 1.457758 |
| C21 | H51 | 1.085602 |
| C22 | C26 | 1.393018 |
| C22 | C24 | 1.396969 |
| C23 | C27 | 1.395658 |
| C23 | C25 | 1.398025 |
| C24 | C30 | 1.378737 |
| C24 | H52 | 1.081903 |
| C25 | H53 | 1.081859 |
| C25 | C31 | 1.380541 |
| C26 | C32 | 1.385868 |
| C26 | H54 | 1.082963 |
| C27 | C33 | 1.383103 |
| C27 | H55 | 1.083020 |
| C28 | C34 | 1.497493 |
| C28 | C32 | 1.385936 |
| C28 | C30 | 1.391895 |
| C29 | C35 | 1.497366 |
| C29 | C31 | 1.391766 |
| C29 | C33 | 1.387255 |
| C30 | H56 | 1.082052 |
| C31 | H57 | 1.081780 |
| C32 | H58 | 1.081120 |
| C33 | H59 | 1.081255 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1785.36977426 | Eh |
| Nuclear Repulsion | 3354.74724050 | Eh |
| Electronic Energy | -5140.11701476 | Eh |
| One Electron Energy | -9115.04095341 | Eh |
| Two Electron Energy | 3974.92393866 | Eh |
| Potential Energy | -3563.76448309 | Eh |
| Kinetic Energy | 1778.39470883 | Eh |
| Virial Ratio | 2.00392211 | |
| Dispersion correction | -0.025555340 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.13838 | 27.95893 | -0.17945 |
| y | 80.23639 | -78.98634 | 1.25004 |
| z | -1.07758 | 0.82640 | -0.25118 |
| μ [Debye] | 3.27281 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1785.36977426 | Eh |
| Final Single Point Energy | -1785.3953296 | |
| Nuclear Repulsion | 3354.7472405 | Eh |
| Dispersion correction | -0.025555340 | Eh |
Report data
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