GENERAL INFO
| Title: | Methoxyfenozide_CONF6_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344490 |
| 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 | 1.217995 |
| O2 | C12 | 1.216345 |
| O3 | C27 | 1.412857 |
| O3 | C21 | 1.346450 |
| N4 | N5 | 1.365706 |
| N4 | C10 | 1.363659 |
| N4 | C6 | 1.497026 |
| N5 | H37 | 1.009949 |
| N5 | C12 | 1.354211 |
| C6 | C9 | 1.529575 |
| C6 | C8 | 1.527017 |
| C6 | C7 | 1.528575 |
| C7 | H29 | 1.091593 |
| C7 | H30 | 1.091145 |
| C7 | H28 | 1.087536 |
| C8 | H33 | 1.090478 |
| C8 | H31 | 1.090837 |
| C8 | H32 | 1.090148 |
| C9 | H34 | 1.090321 |
| C9 | H36 | 1.091404 |
| C9 | H35 | 1.087313 |
| C10 | C11 | 1.497778 |
| C11 | C14 | 1.392380 |
| C11 | C13 | 1.387287 |
| C12 | C15 | 1.494195 |
| C13 | H38 | 1.084130 |
| C13 | C16 | 1.393605 |
| C14 | C17 | 1.388528 |
| C14 | H39 | 1.084396 |
| C15 | C20 | 1.396514 |
| C15 | C18 | 1.394471 |
| C16 | C19 | 1.389476 |
| C16 | C22 | 1.499253 |
| C17 | C23 | 1.499708 |
| C17 | C19 | 1.394321 |
| C18 | C21 | 1.406534 |
| C18 | C24 | 1.500396 |
| C19 | H40 | 1.085023 |
| C20 | H41 | 1.082653 |
| C20 | C25 | 1.380261 |
| C21 | C26 | 1.389978 |
| C22 | H43 | 1.092371 |
| C22 | H42 | 1.089507 |
| C22 | H44 | 1.090680 |
| C23 | H47 | 1.090276 |
| C23 | H45 | 1.092216 |
| C23 | H46 | 1.089732 |
| C24 | H48 | 1.089992 |
| C24 | H50 | 1.084565 |
| C24 | H49 | 1.091987 |
| C25 | C26 | 1.387956 |
| C25 | H51 | 1.082047 |
| C26 | H52 | 1.081583 |
| C27 | H55 | 1.087963 |
| C27 | H53 | 1.093284 |
| C27 | H54 | 1.093428 |
Solvation input
| CPCM Dielectric | -0.04213920Eh |
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 | -1190.52116382 | Eh |
| Nuclear Repulsion | 2618.96311735 | Eh |
| Electronic Energy | -3809.48428117 | Eh |
| One Electron Energy | -6825.90255952 | Eh |
| Two Electron Energy | 3016.41827834 | Eh |
| Potential Energy | -2375.69195284 | Eh |
| Kinetic Energy | 1185.17078903 | Eh |
| Virial Ratio | 2.00451443 | |
| Dispersion correction | -0.032610915 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.46319 | 2.25820 | 2.72138 |
| y | 1.17079 | 0.30327 | 1.47406 |
| z | -4.40309 | 1.88565 | -2.51743 |
| μ [Debye] | 10.14055 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1190.52116382 | Eh |
| Final Single Point Energy | -1190.55377473 | |
| CPCM Dielectric | -0.0421392 | Eh |
| Nuclear Repulsion | 2618.96311735 | Eh |
| Dispersion correction | -0.032610915 | Eh |
Report data
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