GENERAL INFO
| Title: | Hydramethylnon_CONF5_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344669 |
| 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 | 1.338700 |
| F2 | C34 | 1.337945 |
| F3 | C34 | 1.334332 |
| F4 | C35 | 1.336803 |
| F5 | C35 | 1.339299 |
| F6 | C35 | 1.337924 |
| N7 | H46 | 1.004449 |
| N7 | C12 | 1.441147 |
| N7 | C16 | 1.354060 |
| N8 | C13 | 1.440187 |
| N8 | C16 | 1.271559 |
| N9 | N10 | 1.314628 |
| N9 | C16 | 1.389810 |
| N9 | H47 | 1.013843 |
| N10 | C17 | 1.290027 |
| C11 | C15 | 1.528702 |
| C11 | C14 | 1.523260 |
| C11 | C13 | 1.536435 |
| C11 | C12 | 1.530539 |
| C12 | H36 | 1.097899 |
| C12 | H37 | 1.092733 |
| C13 | H38 | 1.098815 |
| C13 | H39 | 1.094487 |
| C14 | H42 | 1.092130 |
| C14 | H41 | 1.092035 |
| C14 | H40 | 1.091496 |
| C15 | H43 | 1.089403 |
| C15 | H44 | 1.091421 |
| C15 | H45 | 1.092129 |
| C17 | C18 | 1.471375 |
| C17 | C19 | 1.452057 |
| C18 | C20 | 1.337360 |
| C18 | H48 | 1.086277 |
| C19 | H49 | 1.084325 |
| C19 | C21 | 1.341154 |
| C20 | H50 | 1.086661 |
| C20 | C22 | 1.462544 |
| C21 | C23 | 1.457676 |
| C21 | H51 | 1.085565 |
| C22 | C24 | 1.392702 |
| C22 | C26 | 1.397924 |
| C23 | C25 | 1.395564 |
| C23 | C27 | 1.398081 |
| C24 | H52 | 1.082949 |
| C24 | C30 | 1.385986 |
| C25 | C31 | 1.383018 |
| C25 | H53 | 1.083047 |
| C26 | H54 | 1.081725 |
| C26 | C32 | 1.378086 |
| C27 | H55 | 1.081882 |
| C27 | C33 | 1.380487 |
| C28 | C34 | 1.497257 |
| C28 | C30 | 1.385158 |
| C28 | C32 | 1.392353 |
| C29 | C35 | 1.497325 |
| C29 | C33 | 1.391828 |
| C29 | C31 | 1.387062 |
| C30 | H56 | 1.080858 |
| C31 | H57 | 1.081179 |
| C32 | H58 | 1.082237 |
| C33 | H59 | 1.081835 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1785.36973022 | Eh |
| Nuclear Repulsion | 3353.17761452 | Eh |
| Electronic Energy | -5138.54734474 | Eh |
| One Electron Energy | -9111.87019199 | Eh |
| Two Electron Energy | 3973.32284726 | Eh |
| Potential Energy | -3563.76548599 | Eh |
| Kinetic Energy | 1778.39575577 | Eh |
| Virial Ratio | 2.00392150 | |
| Dispersion correction | -0.025519173 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.95880 | 27.77502 | -0.18379 |
| y | 80.14953 | -78.91218 | 1.23735 |
| z | -0.65179 | 0.38863 | -0.26316 |
| μ [Debye] | 3.24919 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1785.36973022 | Eh |
| Final Single Point Energy | -1785.39524939 | |
| Nuclear Repulsion | 3353.17761452 | Eh |
| Dispersion correction | -0.025519173 | Eh |
Report data
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