GENERAL INFO
| Title: | Methoxyfenozide_CONF17_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344498 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H28N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C10 | 1.217434 |
| O2 | C12 | 1.215902 |
| O3 | C21 | 1.347359 |
| O3 | C27 | 1.413326 |
| N4 | C10 | 1.364672 |
| N4 | C6 | 1.495436 |
| N4 | N5 | 1.368037 |
| N5 | H37 | 1.010218 |
| N5 | C12 | 1.356941 |
| C6 | C8 | 1.529955 |
| C6 | C7 | 1.525966 |
| C6 | C9 | 1.529766 |
| C7 | H28 | 1.090226 |
| C7 | H29 | 1.090732 |
| C7 | H30 | 1.090200 |
| C8 | H31 | 1.087788 |
| C8 | H33 | 1.090556 |
| C8 | H32 | 1.091189 |
| C9 | H35 | 1.091830 |
| C9 | H36 | 1.090834 |
| C9 | H34 | 1.087758 |
| C10 | C11 | 1.498705 |
| C11 | C14 | 1.391450 |
| C11 | C13 | 1.387483 |
| C12 | C15 | 1.496294 |
| C13 | H38 | 1.084211 |
| C13 | C16 | 1.393158 |
| C14 | H39 | 1.084648 |
| C14 | C17 | 1.389307 |
| C15 | C18 | 1.392975 |
| C15 | C20 | 1.396639 |
| C16 | C22 | 1.499829 |
| C16 | C19 | 1.390328 |
| C17 | C19 | 1.393769 |
| C17 | C23 | 1.500490 |
| C18 | C21 | 1.407177 |
| C18 | C24 | 1.501412 |
| C19 | H40 | 1.084875 |
| C20 | C25 | 1.379190 |
| C20 | H41 | 1.081988 |
| C21 | C26 | 1.389377 |
| C22 | H43 | 1.091526 |
| C22 | H42 | 1.089400 |
| C22 | H44 | 1.091651 |
| C23 | H47 | 1.092601 |
| C23 | H45 | 1.090218 |
| C23 | H46 | 1.089731 |
| C24 | H50 | 1.092708 |
| C24 | H48 | 1.087025 |
| C24 | H49 | 1.090273 |
| C25 | H51 | 1.082109 |
| C25 | C26 | 1.388541 |
| C26 | H52 | 1.081495 |
| C27 | H54 | 1.088132 |
| C27 | H55 | 1.093429 |
| C27 | H53 | 1.093286 |
Solvation input
| CPCM Dielectric | -0.04251955Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1190.51913974 | Eh |
| Nuclear Repulsion | 2624.77847571 | Eh |
| Electronic Energy | -3815.29761545 | Eh |
| One Electron Energy | -6837.27057159 | Eh |
| Two Electron Energy | 3021.97295614 | Eh |
| Potential Energy | -2375.67330825 | Eh |
| Kinetic Energy | 1185.15416851 | Eh |
| Virial Ratio | 2.00452681 | |
| Dispersion correction | -0.032888365 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.23112 | 2.86837 | 3.09949 |
| y | 6.36188 | -5.23101 | 1.13087 |
| z | -6.76923 | 4.55076 | -2.21847 |
| μ [Debye] | 10.10577 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1190.51913974 | Eh |
| Final Single Point Energy | -1190.55202811 | |
| CPCM Dielectric | -0.04251955 | Eh |
| Nuclear Repulsion | 2624.77847571 | Eh |
| Dispersion correction | -0.032888365 | Eh |
Report data
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