GENERAL INFO
| Title: | coumoxystrobin_CONF173_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423206 |
| 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 | 1.359331 |
| O1 | C13 | 1.345642 |
| O2 | C18 | 1.343353 |
| O2 | C21 | 1.413867 |
| O3 | C14 | 1.200678 |
| O4 | C29 | 1.329850 |
| O4 | C31 | 1.424653 |
| O5 | C30 | 1.328764 |
| O5 | C32 | 1.414065 |
| O6 | C29 | 1.205683 |
| C7 | H33 | 1.091961 |
| C7 | C8 | 1.501258 |
| C7 | H34 | 1.090788 |
| C7 | C9 | 1.529627 |
| C8 | C10 | 1.355885 |
| C8 | C14 | 1.462576 |
| C9 | H35 | 1.095298 |
| C9 | H36 | 1.093501 |
| C9 | C12 | 1.522776 |
| C10 | C15 | 1.497022 |
| C10 | C11 | 1.447161 |
| C11 | C16 | 1.401708 |
| C11 | C13 | 1.390695 |
| C12 | H37 | 1.094689 |
| C12 | H38 | 1.093800 |
| C12 | C20 | 1.521773 |
| C13 | C17 | 1.387614 |
| C15 | H40 | 1.091742 |
| C15 | H41 | 1.085368 |
| C15 | H39 | 1.091293 |
| C16 | H42 | 1.081492 |
| C16 | C19 | 1.373899 |
| C17 | C18 | 1.385304 |
| C17 | H43 | 1.080246 |
| C18 | C19 | 1.401630 |
| C19 | H44 | 1.081542 |
| C20 | H47 | 1.091342 |
| C20 | H45 | 1.090956 |
| C20 | H46 | 1.090139 |
| C21 | H49 | 1.095059 |
| C21 | C22 | 1.508239 |
| C21 | H48 | 1.091584 |
| C22 | C24 | 1.391700 |
| C22 | C23 | 1.396932 |
| C23 | C25 | 1.392723 |
| C23 | C26 | 1.482107 |
| C24 | H50 | 1.082348 |
| C24 | C27 | 1.383644 |
| C25 | H51 | 1.082492 |
| C25 | C28 | 1.382734 |
| C26 | C29 | 1.478830 |
| C26 | C30 | 1.340451 |
| C27 | H52 | 1.082071 |
| C27 | C28 | 1.386846 |
| C28 | H53 | 1.081913 |
| C30 | H54 | 1.088332 |
| C31 | H55 | 1.090578 |
| C31 | H57 | 1.085174 |
| C31 | H56 | 1.089942 |
| C32 | H58 | 1.093246 |
| C32 | H60 | 1.086990 |
| C32 | H59 | 1.092642 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10979558 | Eh |
| Nuclear Repulsion | 3213.16425905 | Eh |
| Electronic Energy | -4672.27405463 | Eh |
| One Electron Energy | -8376.88018030 | Eh |
| Two Electron Energy | 3704.60612567 | Eh |
| Potential Energy | -2912.01464887 | Eh |
| Kinetic Energy | 1452.90485329 | Eh |
| Virial Ratio | 2.00427071 | |
| Dispersion correction | -0.031565879 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.96887 | -32.40833 | -0.43946 |
| y | -3.57858 | 4.77335 | 1.19478 |
| z | 3.17875 | -4.58255 | -1.40380 |
| μ [Debye] | 4.81687 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10979558 | Eh |
| Final Single Point Energy | -1459.14136146 | |
| Nuclear Repulsion | 3213.16425905 | Eh |
| Dispersion correction | -0.031565879 | Eh |
Report data
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