GENERAL INFO
| Title: | Spiromesifen_CONF15_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346956 |
| 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 | 1.342094 |
| O1 | C5 | 1.431097 |
| O2 | C16 | 1.366233 |
| O2 | C10 | 1.343929 |
| O3 | C12 | 1.206441 |
| O4 | C16 | 1.197126 |
| C5 | C6 | 1.542684 |
| C5 | C10 | 1.493666 |
| C5 | C7 | 1.545753 |
| C6 | H28 | 1.091974 |
| C6 | C8 | 1.525172 |
| C6 | H29 | 1.089858 |
| C7 | H31 | 1.089944 |
| C7 | H30 | 1.091117 |
| C7 | C9 | 1.527294 |
| C8 | H32 | 1.089807 |
| C8 | C9 | 1.523798 |
| C8 | H33 | 1.092769 |
| C9 | H34 | 1.089775 |
| C9 | H35 | 1.093233 |
| C10 | C11 | 1.334705 |
| C11 | C12 | 1.467085 |
| C11 | C13 | 1.468774 |
| C13 | C17 | 1.402353 |
| C13 | C18 | 1.397934 |
| C14 | C19 | 1.527345 |
| C14 | C20 | 1.527878 |
| C14 | C15 | 1.548550 |
| C14 | C21 | 1.527631 |
| C15 | H36 | 1.092439 |
| C15 | C16 | 1.495242 |
| C15 | H37 | 1.090507 |
| C17 | C22 | 1.388226 |
| C17 | C25 | 1.500295 |
| C18 | C23 | 1.393227 |
| C18 | C26 | 1.500751 |
| C19 | H38 | 1.091051 |
| C19 | H39 | 1.090863 |
| C19 | H40 | 1.089527 |
| C20 | H42 | 1.091454 |
| C20 | H43 | 1.091313 |
| C20 | H41 | 1.091631 |
| C21 | H44 | 1.092062 |
| C21 | H45 | 1.091481 |
| C21 | H46 | 1.091857 |
| C22 | H47 | 1.084733 |
| C22 | C24 | 1.392273 |
| C23 | C24 | 1.388525 |
| C23 | H48 | 1.084398 |
| C24 | C27 | 1.499437 |
| C25 | H49 | 1.089075 |
| C25 | H50 | 1.090207 |
| C25 | H51 | 1.091279 |
| C26 | H53 | 1.089236 |
| C26 | H52 | 1.091984 |
| C26 | H54 | 1.090390 |
| C27 | H55 | 1.089132 |
| C27 | H57 | 1.091325 |
| C27 | H56 | 1.090863 |
Solvation input
| CPCM Dielectric | -0.04302986Eh |
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 | -1195.58972245 | Eh |
| Nuclear Repulsion | 2682.11604366 | Eh |
| Electronic Energy | -3877.70576611 | Eh |
| One Electron Energy | -6958.31485612 | Eh |
| Two Electron Energy | 3080.60909001 | Eh |
| Potential Energy | -2385.80169391 | Eh |
| Kinetic Energy | 1190.21197146 | Eh |
| Virial Ratio | 2.00451831 | |
| Dispersion correction | -0.033774903 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.23384 | -5.07429 | 0.15955 |
| y | 28.11575 | -24.38647 | 3.72928 |
| z | -2.04965 | 0.65414 | -1.39551 |
| μ [Debye] | 10.12912 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1195.58972245 | Eh |
| Final Single Point Energy | -1195.62349736 | |
| CPCM Dielectric | -0.04302986 | Eh |
| Nuclear Repulsion | 2682.11604366 | Eh |
| Dispersion correction | -0.033774903 | Eh |
Report data
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