GENERAL INFO
| Title: | Methoxyfenozide_CONF22_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344494 |
| 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 | 1.217233 |
| O2 | C12 | 1.216722 |
| O3 | C27 | 1.412956 |
| O3 | C21 | 1.346818 |
| N4 | C10 | 1.359308 |
| N4 | N5 | 1.366653 |
| N4 | C6 | 1.499747 |
| N5 | C12 | 1.355948 |
| N5 | H37 | 1.010318 |
| C6 | C8 | 1.527940 |
| C6 | C9 | 1.529411 |
| C6 | C7 | 1.530157 |
| C7 | H29 | 1.091604 |
| C7 | H30 | 1.091235 |
| C7 | H28 | 1.087775 |
| C8 | H32 | 1.090374 |
| C8 | H33 | 1.090304 |
| C8 | H31 | 1.090571 |
| C9 | H36 | 1.091222 |
| C9 | H34 | 1.090388 |
| C9 | H35 | 1.087417 |
| C10 | C11 | 1.498222 |
| C11 | C14 | 1.388346 |
| C11 | C13 | 1.389004 |
| C12 | C15 | 1.496423 |
| C13 | H38 | 1.083497 |
| C13 | C16 | 1.391349 |
| C14 | C17 | 1.392553 |
| C14 | H39 | 1.084668 |
| C15 | C20 | 1.397685 |
| C15 | C18 | 1.394654 |
| C16 | C19 | 1.392815 |
| C16 | C22 | 1.499713 |
| C17 | C23 | 1.499836 |
| C17 | C19 | 1.391424 |
| C18 | C21 | 1.407653 |
| C18 | C24 | 1.501385 |
| C19 | H40 | 1.085272 |
| C20 | C25 | 1.378910 |
| C20 | H41 | 1.081988 |
| C21 | C26 | 1.389207 |
| C22 | H42 | 1.089807 |
| C22 | H43 | 1.090278 |
| C22 | H44 | 1.092529 |
| C23 | H45 | 1.092460 |
| C23 | H46 | 1.089918 |
| C23 | H47 | 1.090073 |
| C24 | H48 | 1.085117 |
| C24 | H49 | 1.092870 |
| C24 | H50 | 1.089978 |
| C25 | H51 | 1.082220 |
| C25 | C26 | 1.388722 |
| C26 | H52 | 1.081589 |
| C27 | H55 | 1.088065 |
| C27 | H54 | 1.093419 |
| C27 | H53 | 1.093487 |
Solvation input
| CPCM Dielectric | -0.04057773Eh |
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 | -1190.51972624 | Eh |
| Nuclear Repulsion | 2605.67001359 | Eh |
| Electronic Energy | -3796.18973982 | Eh |
| One Electron Energy | -6798.98357045 | Eh |
| Two Electron Energy | 3002.79383063 | Eh |
| Potential Energy | -2375.67118282 | Eh |
| Kinetic Energy | 1185.15145659 | Eh |
| Virial Ratio | 2.00452961 | |
| Dispersion correction | -0.032511718 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.37476 | 1.77842 | 3.15318 |
| y | 1.48679 | -0.01574 | 1.47105 |
| z | -7.19361 | 5.21690 | -1.97671 |
| μ [Debye] | 10.17161 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1190.51972624 | Eh |
| Final Single Point Energy | -1190.55223795 | |
| CPCM Dielectric | -0.04057773 | Eh |
| Nuclear Repulsion | 2605.67001359 | Eh |
| Dispersion correction | -0.032511718 | Eh |
Report data
This HTML file
