GENERAL INFO
| Title: | Hydramethylnon_CONF7_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344667 |
| 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 | 1.338996 |
| F2 | C34 | 1.335518 |
| F3 | C34 | 1.337067 |
| F4 | C35 | 1.339587 |
| F5 | C35 | 1.335335 |
| F6 | C35 | 1.337685 |
| N7 | C12 | 1.440620 |
| N7 | H46 | 1.005056 |
| N7 | C16 | 1.354469 |
| N8 | C13 | 1.440655 |
| N8 | C16 | 1.270970 |
| N9 | C16 | 1.390360 |
| N9 | H47 | 1.011820 |
| N9 | N10 | 1.315979 |
| N10 | C17 | 1.290680 |
| C11 | C15 | 1.523690 |
| C11 | C14 | 1.528841 |
| C11 | C13 | 1.536589 |
| C11 | C12 | 1.530421 |
| C12 | H37 | 1.098325 |
| C12 | H36 | 1.092731 |
| C13 | H39 | 1.098577 |
| C13 | H38 | 1.094504 |
| C14 | H40 | 1.089459 |
| C14 | H42 | 1.091348 |
| C14 | H41 | 1.092133 |
| C15 | H43 | 1.091951 |
| C15 | H45 | 1.092101 |
| C15 | H44 | 1.091362 |
| C17 | C19 | 1.461187 |
| C17 | C18 | 1.459283 |
| C18 | H48 | 1.086639 |
| C18 | C20 | 1.339820 |
| C19 | C21 | 1.338361 |
| C19 | H49 | 1.084317 |
| C20 | C22 | 1.459134 |
| C20 | H50 | 1.085916 |
| C21 | H51 | 1.084736 |
| C21 | C23 | 1.457772 |
| C22 | C24 | 1.394611 |
| C22 | C26 | 1.397832 |
| C23 | C25 | 1.398697 |
| C23 | C27 | 1.394941 |
| C24 | H52 | 1.082996 |
| C24 | C30 | 1.384049 |
| C25 | C31 | 1.378747 |
| C25 | H53 | 1.081823 |
| C26 | H54 | 1.081799 |
| C26 | C32 | 1.379652 |
| C27 | H55 | 1.083062 |
| C27 | C33 | 1.384344 |
| C28 | C32 | 1.391971 |
| C28 | C34 | 1.497944 |
| C28 | C30 | 1.386448 |
| C29 | C33 | 1.386163 |
| C29 | C31 | 1.392369 |
| C29 | C35 | 1.495983 |
| C30 | H56 | 1.080996 |
| C31 | H57 | 1.082074 |
| C32 | H58 | 1.081909 |
| C33 | H59 | 1.081269 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1785.36860800 | Eh |
| Nuclear Repulsion | 3341.12787143 | Eh |
| Electronic Energy | -5126.49647943 | Eh |
| One Electron Energy | -9087.74124297 | Eh |
| Two Electron Energy | 3961.24476354 | Eh |
| Potential Energy | -3563.77770467 | Eh |
| Kinetic Energy | 1778.40909667 | Eh |
| Virial Ratio | 2.00391334 | |
| Dispersion correction | -0.025215292 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.11791 | 17.28112 | 0.16321 |
| y | 78.26822 | -77.28529 | 0.98294 |
| z | 0.21630 | -0.08911 | 0.12719 |
| μ [Debye] | 2.55318 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1785.368608 | Eh |
| Final Single Point Energy | -1785.39382329 | |
| Nuclear Repulsion | 3341.12787143 | Eh |
| Dispersion correction | -0.025215292 | Eh |
Report data
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