GENERAL INFO
| Title: | coumoxystrobin_CONF104_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423231 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C26H28O6 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C14 | 1.358134 |
| O1 | C13 | 1.346123 |
| O2 | C18 | 1.341715 |
| O2 | C21 | 1.416727 |
| O3 | C14 | 1.202894 |
| O4 | C31 | 1.418998 |
| O4 | C29 | 1.335588 |
| O5 | C30 | 1.321597 |
| O5 | C32 | 1.419828 |
| O6 | C29 | 1.205700 |
| C7 | H33 | 1.092856 |
| C7 | H34 | 1.089709 |
| C7 | C8 | 1.503404 |
| C7 | C9 | 1.534566 |
| C8 | C14 | 1.462227 |
| C8 | C10 | 1.356694 |
| C9 | C12 | 1.531753 |
| C9 | H35 | 1.093268 |
| C9 | H36 | 1.095153 |
| C10 | C11 | 1.445710 |
| C10 | C15 | 1.496691 |
| C11 | C13 | 1.390367 |
| C11 | C16 | 1.402560 |
| C12 | C20 | 1.524620 |
| C12 | H37 | 1.092902 |
| C12 | H38 | 1.092623 |
| C13 | C17 | 1.386465 |
| C15 | H40 | 1.085486 |
| C15 | H39 | 1.091058 |
| C15 | H41 | 1.091852 |
| C16 | H42 | 1.081490 |
| C16 | C19 | 1.373611 |
| C17 | H43 | 1.078787 |
| C17 | C18 | 1.385049 |
| C18 | C19 | 1.402347 |
| C19 | H44 | 1.081539 |
| C20 | H45 | 1.091736 |
| C20 | H46 | 1.088548 |
| C20 | H47 | 1.090355 |
| C21 | H48 | 1.094863 |
| C21 | H49 | 1.090745 |
| C21 | C22 | 1.508288 |
| C22 | C23 | 1.397563 |
| C22 | C24 | 1.391073 |
| C23 | C26 | 1.482401 |
| C23 | C25 | 1.392994 |
| C24 | C27 | 1.383950 |
| C24 | H50 | 1.082609 |
| C25 | H51 | 1.082283 |
| C25 | C28 | 1.383477 |
| C26 | C30 | 1.345299 |
| C26 | C29 | 1.472597 |
| C27 | H52 | 1.082004 |
| C27 | C28 | 1.386161 |
| C28 | H53 | 1.081930 |
| C30 | H54 | 1.088776 |
| C31 | H57 | 1.090580 |
| C31 | H56 | 1.090266 |
| C31 | H55 | 1.086805 |
| C32 | H58 | 1.091772 |
| C32 | H60 | 1.091929 |
| C32 | H59 | 1.085220 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10626156 | Eh |
| Nuclear Repulsion | 3300.14202434 | Eh |
| Electronic Energy | -4759.24828589 | Eh |
| One Electron Energy | -8550.70889469 | Eh |
| Two Electron Energy | 3791.46060880 | Eh |
| Potential Energy | -2912.01208939 | Eh |
| Kinetic Energy | 1452.90582783 | Eh |
| Virial Ratio | 2.00426761 | |
| Dispersion correction | -0.034192229 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.66322 | -24.34573 | 0.31748 |
| y | 2.51616 | -1.34989 | 1.16627 |
| z | -9.72431 | 9.63443 | -0.08988 |
| μ [Debye] | 3.08078 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10626156 | Eh |
| Final Single Point Energy | -1459.14045378 | |
| Nuclear Repulsion | 3300.14202434 | Eh |
| Dispersion correction | -0.034192229 | Eh |
Report data
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