GENERAL INFO
| Title: | Hydramethylnon_CONF8_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344666 |
| 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 | 1.338463 |
| F2 | C34 | 1.336548 |
| F3 | C34 | 1.336734 |
| F4 | C35 | 1.335352 |
| F5 | C35 | 1.338387 |
| F6 | C35 | 1.339532 |
| N7 | H46 | 1.005484 |
| N7 | C12 | 1.441116 |
| N7 | C16 | 1.355049 |
| N8 | C16 | 1.271019 |
| N8 | C13 | 1.440642 |
| N9 | C16 | 1.390817 |
| N9 | H47 | 1.012364 |
| N9 | N10 | 1.319383 |
| N10 | C17 | 1.289612 |
| C11 | C15 | 1.528625 |
| C11 | C14 | 1.523449 |
| C11 | C13 | 1.536507 |
| C11 | C12 | 1.530531 |
| C12 | H36 | 1.098251 |
| C12 | H37 | 1.092652 |
| C13 | H39 | 1.094620 |
| C13 | H38 | 1.098517 |
| C14 | H41 | 1.091512 |
| C14 | H42 | 1.092025 |
| C14 | H40 | 1.092091 |
| C15 | H44 | 1.089375 |
| C15 | H45 | 1.091488 |
| C15 | H43 | 1.092173 |
| C17 | C19 | 1.462072 |
| C17 | C18 | 1.461532 |
| C18 | H48 | 1.086758 |
| C18 | C20 | 1.339447 |
| C19 | H49 | 1.085032 |
| C19 | C21 | 1.338181 |
| C20 | C22 | 1.458405 |
| C20 | H50 | 1.085979 |
| C21 | H51 | 1.084940 |
| C21 | C23 | 1.459450 |
| C22 | C24 | 1.394785 |
| C22 | C26 | 1.397325 |
| C23 | C25 | 1.398772 |
| C23 | C27 | 1.394129 |
| C24 | H52 | 1.082856 |
| C24 | C30 | 1.382938 |
| C25 | C31 | 1.379533 |
| C25 | H53 | 1.082091 |
| C26 | C32 | 1.380620 |
| C26 | H54 | 1.082001 |
| C27 | H55 | 1.082886 |
| C27 | C33 | 1.384783 |
| C28 | C32 | 1.391736 |
| C28 | C34 | 1.497544 |
| C28 | C30 | 1.386497 |
| C29 | C35 | 1.497189 |
| C29 | C33 | 1.385846 |
| C29 | C31 | 1.392689 |
| C30 | H56 | 1.081110 |
| C31 | H57 | 1.082448 |
| C32 | H58 | 1.081714 |
| C33 | H59 | 1.080773 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1785.36866042 | Eh |
| Nuclear Repulsion | 3342.55353285 | Eh |
| Electronic Energy | -5127.92219327 | Eh |
| One Electron Energy | -9090.63485380 | Eh |
| Two Electron Energy | 3962.71266053 | Eh |
| Potential Energy | -3563.76565010 | Eh |
| Kinetic Energy | 1778.39698967 | Eh |
| Virial Ratio | 2.00392020 | |
| Dispersion correction | -0.025215841 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.09124 | 18.29531 | 0.20407 |
| y | 82.12071 | -81.02440 | 1.09631 |
| z | 2.36236 | -2.31931 | 0.04305 |
| μ [Debye] | 2.83656 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1785.36866042 | Eh |
| Final Single Point Energy | -1785.39387626 | |
| Nuclear Repulsion | 3342.55353285 | Eh |
| Dispersion correction | -0.025215841 | Eh |
Report data
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