GENERAL INFO
| Title: | Methoxyfenozide_CONF5_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344491 |
| 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 | 1.216962 |
| O2 | C12 | 1.216964 |
| O3 | C27 | 1.413030 |
| O3 | C21 | 1.346402 |
| N4 | N5 | 1.365828 |
| N4 | C10 | 1.360492 |
| N4 | C6 | 1.497270 |
| N5 | H37 | 1.011169 |
| N5 | C12 | 1.353561 |
| C6 | C7 | 1.528842 |
| C6 | C9 | 1.527084 |
| C6 | C8 | 1.528908 |
| C7 | H28 | 1.091240 |
| C7 | H29 | 1.091651 |
| C7 | H30 | 1.088051 |
| C8 | H33 | 1.090493 |
| C8 | H31 | 1.091334 |
| C8 | H32 | 1.087235 |
| C9 | H35 | 1.090322 |
| C9 | H34 | 1.090393 |
| C9 | H36 | 1.090416 |
| C10 | C11 | 1.500395 |
| C11 | C13 | 1.387956 |
| C11 | C14 | 1.389174 |
| C12 | C15 | 1.493497 |
| C13 | C16 | 1.392247 |
| C13 | H38 | 1.083982 |
| C14 | C17 | 1.391776 |
| C14 | H39 | 1.084896 |
| C15 | C18 | 1.393490 |
| C15 | C20 | 1.396394 |
| C16 | C22 | 1.499445 |
| C16 | C19 | 1.391677 |
| C17 | C23 | 1.499964 |
| C17 | C19 | 1.392612 |
| C18 | C24 | 1.500413 |
| C18 | C21 | 1.406250 |
| C19 | H40 | 1.084775 |
| C20 | H41 | 1.082854 |
| C20 | C25 | 1.380452 |
| C21 | C26 | 1.390474 |
| C22 | H43 | 1.091775 |
| C22 | H44 | 1.090968 |
| C22 | H42 | 1.089480 |
| C23 | H47 | 1.091082 |
| C23 | H46 | 1.091791 |
| C23 | H45 | 1.089485 |
| C24 | H48 | 1.092004 |
| C24 | H49 | 1.086443 |
| C24 | H50 | 1.091075 |
| C25 | C26 | 1.387897 |
| C25 | H51 | 1.082117 |
| C26 | H52 | 1.081617 |
| C27 | H53 | 1.093422 |
| C27 | H55 | 1.088003 |
| C27 | H54 | 1.093392 |
Solvation input
| CPCM Dielectric | -0.04054175Eh |
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 | -1190.52113809 | Eh |
| Nuclear Repulsion | 2596.08622115 | Eh |
| Electronic Energy | -3786.60735923 | Eh |
| One Electron Energy | -6779.93248522 | Eh |
| Two Electron Energy | 2993.32512599 | Eh |
| Potential Energy | -2375.67812297 | Eh |
| Kinetic Energy | 1185.15698488 | Eh |
| Virial Ratio | 2.00452611 | |
| Dispersion correction | -0.032054200 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.28260 | 2.42967 | 2.71227 |
| y | 4.30907 | -4.26380 | 0.04526 |
| z | 5.47565 | -2.71788 | 2.75777 |
| μ [Debye] | 9.83245 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1190.52113809 | Eh |
| Final Single Point Energy | -1190.55319229 | |
| CPCM Dielectric | -0.04054175 | Eh |
| Nuclear Repulsion | 2596.08622115 | Eh |
| Dispersion correction | -0.032054200 | Eh |
Report data
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