GENERAL INFO
| Title: | Hydramethylnon_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344665 |
| 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 | 1.339059 |
| F2 | C34 | 1.337118 |
| F3 | C34 | 1.342734 |
| F4 | C35 | 1.336283 |
| F5 | C35 | 1.343244 |
| F6 | C35 | 1.339751 |
| N7 | C12 | 1.443918 |
| N7 | H46 | 1.006376 |
| N7 | C16 | 1.349225 |
| N8 | C13 | 1.444947 |
| N8 | C16 | 1.278104 |
| N9 | C16 | 1.387490 |
| N9 | H47 | 1.013451 |
| N9 | N10 | 1.318848 |
| N10 | C17 | 1.290632 |
| C11 | C14 | 1.528219 |
| C11 | C15 | 1.523145 |
| C11 | C13 | 1.534088 |
| C11 | C12 | 1.528408 |
| C12 | H36 | 1.091697 |
| C12 | H37 | 1.097093 |
| C13 | H38 | 1.094851 |
| C13 | H39 | 1.098551 |
| C14 | H40 | 1.092527 |
| C14 | H42 | 1.090526 |
| C14 | H41 | 1.092192 |
| C15 | H44 | 1.092313 |
| C15 | H45 | 1.092256 |
| C15 | H43 | 1.092529 |
| C17 | C19 | 1.464572 |
| C17 | C18 | 1.461843 |
| C18 | H48 | 1.085940 |
| C18 | C20 | 1.340933 |
| C19 | C21 | 1.339553 |
| C19 | H49 | 1.084185 |
| C20 | C22 | 1.459886 |
| C20 | H50 | 1.085588 |
| C21 | H51 | 1.085324 |
| C21 | C23 | 1.460101 |
| C22 | C24 | 1.398071 |
| C22 | C26 | 1.397216 |
| C23 | C25 | 1.398076 |
| C23 | C27 | 1.398216 |
| C24 | H52 | 1.082313 |
| C24 | C30 | 1.382757 |
| C25 | C31 | 1.382995 |
| C25 | H53 | 1.082025 |
| C26 | C32 | 1.382660 |
| C26 | H54 | 1.083000 |
| C27 | H55 | 1.083104 |
| C27 | C33 | 1.382336 |
| C28 | C32 | 1.389208 |
| C28 | C34 | 1.495493 |
| C28 | C30 | 1.391799 |
| C29 | C35 | 1.494252 |
| C29 | C33 | 1.390249 |
| C29 | C31 | 1.390665 |
| C30 | H56 | 1.081811 |
| C31 | H57 | 1.081765 |
| C32 | H58 | 1.082202 |
| C33 | H59 | 1.082715 |
Solvation input
| CPCM Dielectric | -0.03381371Eh |
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 | -1785.40066937 | Eh |
| Nuclear Repulsion | 3343.75262136 | Eh |
| Electronic Energy | -5129.15329074 | Eh |
| One Electron Energy | -9093.32104618 | Eh |
| Two Electron Energy | 3964.16775545 | Eh |
| Potential Energy | -3563.72928250 | Eh |
| Kinetic Energy | 1778.32861313 | Eh |
| Virial Ratio | 2.00397680 | |
| Dispersion correction | -0.025248559 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.09277 | 16.49408 | 0.40131 |
| y | 80.64242 | -79.44909 | 1.19333 |
| z | 1.65376 | -1.18648 | 0.46727 |
| μ [Debye] | 3.41343 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1785.40066937 | Eh |
| Final Single Point Energy | -1785.42591793 | |
| CPCM Dielectric | -0.03381371 | Eh |
| Nuclear Repulsion | 3343.75262136 | Eh |
| Dispersion correction | -0.025248559 | Eh |
Report data
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