GENERAL INFO
| Title: | coumoxystrobin_CONF75_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423110 |
| 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 | 1.358016 |
| O1 | C13 | 1.346229 |
| O2 | C18 | 1.341583 |
| O2 | C21 | 1.416217 |
| O3 | C14 | 1.201788 |
| O4 | C29 | 1.335514 |
| O4 | C31 | 1.418601 |
| O5 | C30 | 1.322115 |
| O5 | C32 | 1.420332 |
| O6 | C29 | 1.205747 |
| C7 | C8 | 1.502284 |
| C7 | H34 | 1.090734 |
| C7 | C9 | 1.533063 |
| C7 | H33 | 1.090787 |
| C8 | C10 | 1.357433 |
| C8 | C14 | 1.463146 |
| C9 | H36 | 1.092902 |
| C9 | H35 | 1.094190 |
| C9 | C12 | 1.523050 |
| C10 | C15 | 1.496988 |
| C10 | C11 | 1.447986 |
| C11 | C13 | 1.390114 |
| C11 | C16 | 1.402523 |
| C12 | C20 | 1.522115 |
| C12 | H38 | 1.093776 |
| C12 | H37 | 1.094901 |
| C13 | C17 | 1.387035 |
| C15 | H41 | 1.091519 |
| C15 | H39 | 1.084454 |
| C15 | H40 | 1.091352 |
| C16 | H42 | 1.081337 |
| C16 | C19 | 1.373633 |
| C17 | H43 | 1.079359 |
| C17 | C18 | 1.385436 |
| C18 | C19 | 1.401936 |
| C19 | H44 | 1.081502 |
| C20 | H45 | 1.090183 |
| C20 | H46 | 1.091206 |
| C20 | H47 | 1.091020 |
| C21 | H49 | 1.091062 |
| C21 | H48 | 1.094886 |
| C21 | C22 | 1.507898 |
| C22 | C24 | 1.390767 |
| C22 | C23 | 1.397893 |
| C23 | C26 | 1.482977 |
| C23 | C25 | 1.392612 |
| C24 | C27 | 1.384422 |
| C24 | H50 | 1.082544 |
| C25 | H51 | 1.082348 |
| C25 | C28 | 1.383868 |
| C26 | C29 | 1.471817 |
| C26 | C30 | 1.344488 |
| C27 | C28 | 1.386115 |
| C27 | H52 | 1.082037 |
| C28 | H53 | 1.081948 |
| C30 | H54 | 1.088722 |
| C31 | H55 | 1.086825 |
| C31 | H57 | 1.090696 |
| C31 | H56 | 1.090259 |
| C32 | H59 | 1.091861 |
| C32 | H60 | 1.092453 |
| C32 | H58 | 1.085491 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.11028694 | Eh |
| Nuclear Repulsion | 3246.38653584 | Eh |
| Electronic Energy | -4705.49682277 | Eh |
| One Electron Energy | -8443.06407499 | Eh |
| Two Electron Energy | 3737.56725221 | Eh |
| Potential Energy | -2912.01756128 | Eh |
| Kinetic Energy | 1452.90727434 | Eh |
| Virial Ratio | 2.00426938 | |
| Dispersion correction | -0.032776440 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.09691 | -30.78677 | 0.31014 |
| y | -3.16423 | 4.30598 | 1.14175 |
| z | 7.86587 | -7.50610 | 0.35977 |
| μ [Debye] | 3.14321 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.11028694 | Eh |
| Final Single Point Energy | -1459.14306337 | |
| Nuclear Repulsion | 3246.38653584 | Eh |
| Dispersion correction | -0.032776440 | Eh |
Report data
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