GENERAL INFO
| Title: | Hydramethylnon_CONF7_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344662 |
| 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 | 1.342586 |
| F2 | C34 | 1.337150 |
| F3 | C34 | 1.338899 |
| F4 | C35 | 1.342621 |
| F5 | C35 | 1.337978 |
| F6 | C35 | 1.337414 |
| N7 | C12 | 1.443486 |
| N7 | H46 | 1.006799 |
| N7 | C16 | 1.350141 |
| N8 | C13 | 1.444967 |
| N8 | C16 | 1.277755 |
| N9 | H47 | 1.013634 |
| N9 | C16 | 1.386820 |
| N9 | N10 | 1.316303 |
| N10 | C17 | 1.290400 |
| C11 | C15 | 1.522343 |
| C11 | C14 | 1.527960 |
| C11 | C13 | 1.533936 |
| C11 | C12 | 1.526998 |
| C12 | H36 | 1.091799 |
| C12 | H37 | 1.097248 |
| C13 | H38 | 1.094922 |
| C13 | H39 | 1.098617 |
| C14 | H40 | 1.090591 |
| C14 | H42 | 1.092299 |
| C14 | H41 | 1.092552 |
| C15 | H45 | 1.092520 |
| C15 | H43 | 1.092465 |
| C15 | H44 | 1.092219 |
| C17 | C19 | 1.464319 |
| C17 | C18 | 1.458973 |
| C18 | H48 | 1.085403 |
| C18 | C20 | 1.340191 |
| C19 | H49 | 1.084023 |
| C19 | C21 | 1.339301 |
| C20 | C22 | 1.459729 |
| C20 | H50 | 1.085447 |
| C21 | H51 | 1.085311 |
| C21 | C23 | 1.458458 |
| C22 | C24 | 1.395394 |
| C22 | C26 | 1.398967 |
| C23 | C25 | 1.398769 |
| C23 | C27 | 1.396834 |
| C24 | H52 | 1.083082 |
| C24 | C30 | 1.384622 |
| C25 | C31 | 1.381103 |
| C25 | H53 | 1.081976 |
| C26 | H54 | 1.081982 |
| C26 | C32 | 1.380210 |
| C27 | H55 | 1.083020 |
| C27 | C33 | 1.383161 |
| C28 | C32 | 1.392843 |
| C28 | C34 | 1.494433 |
| C28 | C30 | 1.387510 |
| C29 | C33 | 1.388376 |
| C29 | C31 | 1.391930 |
| C29 | C35 | 1.493000 |
| C30 | H56 | 1.081701 |
| C31 | H57 | 1.082129 |
| C32 | H58 | 1.082460 |
| C33 | H59 | 1.082105 |
Solvation input
| CPCM Dielectric | -0.03407815Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1785.40072234 | Eh |
| Nuclear Repulsion | 3341.24757655 | Eh |
| Electronic Energy | -5126.64829890 | Eh |
| One Electron Energy | -9088.27883729 | Eh |
| Two Electron Energy | 3961.63053840 | Eh |
| Potential Energy | -3563.78291315 | Eh |
| Kinetic Energy | 1778.38219081 | Eh |
| Virial Ratio | 2.00394658 | |
| Dispersion correction | -0.025229224 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.27262 | 16.70543 | 0.43281 |
| y | 77.81239 | -76.75163 | 1.06077 |
| z | 0.24951 | 0.02509 | 0.27460 |
| μ [Debye] | 2.99453 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1785.40072234 | Eh |
| Final Single Point Energy | -1785.42595157 | |
| CPCM Dielectric | -0.03407815 | Eh |
| Nuclear Repulsion | 3341.24757655 | Eh |
| Dispersion correction | -0.025229224 | Eh |
Report data
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