GENERAL INFO
| Title: | Hydramethylnon_CONF6_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344668 |
| 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 | 1.338195 |
| F2 | C34 | 1.338129 |
| F3 | C34 | 1.334262 |
| F4 | C35 | 1.338487 |
| F5 | C35 | 1.338944 |
| F6 | C35 | 1.335545 |
| N7 | H46 | 1.004550 |
| N7 | C12 | 1.440958 |
| N7 | C16 | 1.354954 |
| N8 | C13 | 1.440221 |
| N8 | C16 | 1.271181 |
| N9 | N10 | 1.314212 |
| N9 | C16 | 1.389507 |
| N9 | H47 | 1.013709 |
| N10 | C17 | 1.290377 |
| C11 | C15 | 1.528485 |
| C11 | C14 | 1.523447 |
| C11 | C13 | 1.536601 |
| C11 | C12 | 1.530383 |
| C12 | H36 | 1.098113 |
| C12 | H37 | 1.092552 |
| C13 | H38 | 1.098554 |
| C13 | H39 | 1.094552 |
| C14 | H42 | 1.092087 |
| C14 | H41 | 1.092034 |
| C14 | H40 | 1.091421 |
| C15 | H44 | 1.089364 |
| C15 | H45 | 1.091381 |
| C15 | H43 | 1.092182 |
| C17 | C19 | 1.451941 |
| C17 | C18 | 1.472174 |
| C18 | H48 | 1.086172 |
| C18 | C20 | 1.338095 |
| C19 | H49 | 1.084367 |
| C19 | C21 | 1.340859 |
| C20 | H50 | 1.086733 |
| C20 | C22 | 1.463102 |
| C21 | C23 | 1.457978 |
| C21 | H51 | 1.085587 |
| C22 | C24 | 1.393331 |
| C22 | C26 | 1.398260 |
| C23 | C25 | 1.394898 |
| C23 | C27 | 1.399062 |
| C24 | H52 | 1.083056 |
| C24 | C30 | 1.386387 |
| C25 | C31 | 1.384048 |
| C25 | H53 | 1.083015 |
| C26 | H54 | 1.081846 |
| C26 | C32 | 1.378540 |
| C27 | C33 | 1.379445 |
| C27 | H55 | 1.081866 |
| C28 | C30 | 1.385058 |
| C28 | C32 | 1.393426 |
| C28 | C34 | 1.499049 |
| C29 | C33 | 1.392551 |
| C29 | C35 | 1.496809 |
| C29 | C31 | 1.385810 |
| C30 | H56 | 1.080839 |
| C31 | H57 | 1.080927 |
| C32 | H58 | 1.082263 |
| C33 | H59 | 1.082229 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1785.36990083 | Eh |
| Nuclear Repulsion | 3349.73535194 | Eh |
| Electronic Energy | -5135.10525277 | Eh |
| One Electron Energy | -9104.96955795 | Eh |
| Two Electron Energy | 3969.86430519 | Eh |
| Potential Energy | -3563.75403031 | Eh |
| Kinetic Energy | 1778.38412948 | Eh |
| Virial Ratio | 2.00392816 | |
| Dispersion correction | -0.025500095 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.05229 | 26.86052 | -0.19177 |
| y | 78.59706 | -77.43708 | 1.15998 |
| z | 0.46535 | -0.75204 | -0.28669 |
| μ [Debye] | 3.07601 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1785.36990083 | Eh |
| Final Single Point Energy | -1785.39540092 | |
| Nuclear Repulsion | 3349.73535194 | Eh |
| Dispersion correction | -0.025500095 | Eh |
Report data
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