GENERAL INFO
| Title: | Methoxyfenozide_CONF18_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344497 |
| 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 | 1.217497 |
| O2 | C12 | 1.215292 |
| O3 | C21 | 1.346306 |
| O3 | C27 | 1.413300 |
| N4 | N5 | 1.367972 |
| N4 | C10 | 1.363797 |
| N4 | C6 | 1.496642 |
| N5 | C12 | 1.354199 |
| N5 | H37 | 1.010647 |
| C6 | C9 | 1.526063 |
| C6 | C7 | 1.529371 |
| C6 | C8 | 1.528975 |
| C7 | H29 | 1.090555 |
| C7 | H28 | 1.091392 |
| C7 | H30 | 1.087299 |
| C8 | H32 | 1.091412 |
| C8 | H33 | 1.090799 |
| C8 | H31 | 1.087295 |
| C9 | H35 | 1.090233 |
| C9 | H34 | 1.089167 |
| C9 | H36 | 1.090806 |
| C10 | C11 | 1.498972 |
| C11 | C14 | 1.392107 |
| C11 | C13 | 1.387301 |
| C12 | C15 | 1.497825 |
| C13 | C16 | 1.393450 |
| C13 | H38 | 1.084143 |
| C14 | H39 | 1.084638 |
| C14 | C17 | 1.389212 |
| C15 | C18 | 1.389573 |
| C15 | C20 | 1.395264 |
| C16 | C22 | 1.499337 |
| C16 | C19 | 1.389960 |
| C17 | C19 | 1.394481 |
| C17 | C23 | 1.499427 |
| C18 | C21 | 1.407195 |
| C18 | C24 | 1.499829 |
| C19 | H40 | 1.084979 |
| C20 | C25 | 1.380003 |
| C20 | H41 | 1.082768 |
| C21 | C26 | 1.389473 |
| C22 | H43 | 1.091486 |
| C22 | H42 | 1.091228 |
| C22 | H44 | 1.089343 |
| C23 | H45 | 1.089867 |
| C23 | H46 | 1.092689 |
| C23 | H47 | 1.089857 |
| C24 | H48 | 1.089840 |
| C24 | H50 | 1.087432 |
| C24 | H49 | 1.092122 |
| C25 | H51 | 1.082203 |
| C25 | C26 | 1.389382 |
| C26 | H52 | 1.081588 |
| C27 | H53 | 1.087965 |
| C27 | H54 | 1.093448 |
| C27 | H55 | 1.093317 |
Solvation input
| CPCM Dielectric | -0.04217324Eh |
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 | -1190.51935414 | Eh |
| Nuclear Repulsion | 2611.40898863 | Eh |
| Electronic Energy | -3801.92834277 | Eh |
| One Electron Energy | -6810.45258628 | Eh |
| Two Electron Energy | 3008.52424350 | Eh |
| Potential Energy | -2375.68556037 | Eh |
| Kinetic Energy | 1185.16620623 | Eh |
| Virial Ratio | 2.00451679 | |
| Dispersion correction | -0.032858634 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.20352 | 2.81573 | 3.01925 |
| y | 7.44420 | -6.02970 | 1.41450 |
| z | -5.11623 | 2.99505 | -2.12119 |
| μ [Debye] | 10.04448 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1190.51935414 | Eh |
| Final Single Point Energy | -1190.55221277 | |
| CPCM Dielectric | -0.04217324 | Eh |
| Nuclear Repulsion | 2611.40898863 | Eh |
| Dispersion correction | -0.032858634 | Eh |
Report data
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