GENERAL INFO
| Title: | Spiromesifen_CONF5_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346943 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C23H30O4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C12 | 1.341586 |
| O1 | C5 | 1.434795 |
| O2 | C16 | 1.363137 |
| O2 | C10 | 1.353073 |
| O3 | C12 | 1.205979 |
| O4 | C16 | 1.199374 |
| C5 | C10 | 1.493075 |
| C5 | C6 | 1.548418 |
| C5 | C7 | 1.541152 |
| C6 | H28 | 1.090110 |
| C6 | H29 | 1.091141 |
| C6 | C8 | 1.527499 |
| C7 | H31 | 1.091394 |
| C7 | C9 | 1.525185 |
| C7 | H30 | 1.089718 |
| C8 | H33 | 1.089788 |
| C8 | H32 | 1.092808 |
| C8 | C9 | 1.523797 |
| C9 | H35 | 1.089788 |
| C9 | H34 | 1.092902 |
| C10 | C11 | 1.330590 |
| C11 | C12 | 1.466869 |
| C11 | C13 | 1.469353 |
| C13 | C18 | 1.400250 |
| C13 | C17 | 1.398842 |
| C14 | C20 | 1.527485 |
| C14 | C19 | 1.526682 |
| C14 | C21 | 1.528173 |
| C14 | C15 | 1.548129 |
| C15 | H36 | 1.093215 |
| C15 | H37 | 1.090458 |
| C15 | C16 | 1.495121 |
| C17 | C25 | 1.500274 |
| C17 | C22 | 1.391324 |
| C18 | C23 | 1.389841 |
| C18 | C26 | 1.500400 |
| C19 | H39 | 1.091662 |
| C19 | H38 | 1.092353 |
| C19 | H40 | 1.091727 |
| C20 | H42 | 1.091489 |
| C20 | H41 | 1.091711 |
| C20 | H43 | 1.089783 |
| C21 | H45 | 1.092001 |
| C21 | H46 | 1.091898 |
| C21 | H44 | 1.091570 |
| C22 | C24 | 1.389680 |
| C22 | H47 | 1.084402 |
| C23 | C24 | 1.391844 |
| C23 | H48 | 1.084590 |
| C24 | C27 | 1.499433 |
| C25 | H50 | 1.089097 |
| C25 | H51 | 1.091635 |
| C25 | H49 | 1.091190 |
| C26 | H53 | 1.088937 |
| C26 | H54 | 1.091396 |
| C26 | H52 | 1.089846 |
| C27 | H56 | 1.090072 |
| C27 | H57 | 1.089332 |
| C27 | H55 | 1.091952 |
Solvation input
| CPCM Dielectric | -0.03900324Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1195.58956050 | Eh |
| Nuclear Repulsion | 2715.13076768 | Eh |
| Electronic Energy | -3910.72032818 | Eh |
| One Electron Energy | -7024.36341198 | Eh |
| Two Electron Energy | 3113.64308381 | Eh |
| Potential Energy | -2385.79090315 | Eh |
| Kinetic Energy | 1190.20134265 | Eh |
| Virial Ratio | 2.00452715 | |
| Dispersion correction | -0.035574915 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.24693 | -13.94400 | 0.30292 |
| y | 21.71011 | -18.35172 | 3.35838 |
| z | 5.39472 | -3.78188 | 1.61284 |
| μ [Debye] | 9.50094 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1195.5895605 | Eh |
| Final Single Point Energy | -1195.62513541 | |
| CPCM Dielectric | -0.03900324 | Eh |
| Nuclear Repulsion | 2715.13076768 | Eh |
| Dispersion correction | -0.035574915 | Eh |
Report data
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