GENERAL INFO
| Title: | coumoxystrobin_CONF64_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423118 |
| 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 | C13 | 1.345992 |
| O1 | C14 | 1.357570 |
| O2 | C18 | 1.341771 |
| O2 | C21 | 1.416334 |
| O3 | C14 | 1.202441 |
| O4 | C31 | 1.418794 |
| O4 | C29 | 1.335383 |
| O5 | C30 | 1.321966 |
| O5 | C32 | 1.419882 |
| O6 | C29 | 1.205671 |
| C7 | H33 | 1.090672 |
| C7 | H34 | 1.090854 |
| C7 | C8 | 1.502471 |
| C7 | C9 | 1.533205 |
| C8 | C14 | 1.463303 |
| C8 | C10 | 1.357537 |
| C9 | H36 | 1.094189 |
| C9 | H35 | 1.092843 |
| C9 | C12 | 1.523376 |
| C10 | C11 | 1.447780 |
| C10 | C15 | 1.497105 |
| C11 | C13 | 1.390243 |
| C11 | C16 | 1.402412 |
| C12 | H37 | 1.093697 |
| C12 | H38 | 1.094934 |
| C12 | C20 | 1.521969 |
| C13 | C17 | 1.386548 |
| C15 | H39 | 1.084388 |
| C15 | H41 | 1.091325 |
| C15 | H40 | 1.091556 |
| C16 | H42 | 1.081352 |
| C16 | C19 | 1.373630 |
| C17 | H43 | 1.078868 |
| C17 | C18 | 1.385090 |
| C18 | C19 | 1.401903 |
| C19 | H44 | 1.081528 |
| C20 | H47 | 1.091137 |
| C20 | H46 | 1.091057 |
| C20 | H45 | 1.090126 |
| C21 | H48 | 1.094960 |
| C21 | H49 | 1.090842 |
| C21 | C22 | 1.508288 |
| C22 | C23 | 1.397420 |
| C22 | C24 | 1.390923 |
| C23 | C26 | 1.482274 |
| C23 | C25 | 1.392740 |
| C24 | C27 | 1.384069 |
| C24 | H50 | 1.082571 |
| C25 | H51 | 1.082322 |
| C25 | C28 | 1.383653 |
| C26 | C30 | 1.345071 |
| C26 | C29 | 1.472646 |
| C27 | H52 | 1.082001 |
| C27 | C28 | 1.386087 |
| C28 | H53 | 1.081946 |
| C30 | H54 | 1.088746 |
| C31 | H56 | 1.090638 |
| C31 | H55 | 1.090357 |
| C31 | H57 | 1.086852 |
| C32 | H59 | 1.091909 |
| C32 | H58 | 1.092045 |
| C32 | H60 | 1.085568 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.11030627 | Eh |
| Nuclear Repulsion | 3261.12332863 | Eh |
| Electronic Energy | -4720.23363490 | Eh |
| One Electron Energy | -8472.59432887 | Eh |
| Two Electron Energy | 3752.36069397 | Eh |
| Potential Energy | -2912.01864606 | Eh |
| Kinetic Energy | 1452.90833979 | Eh |
| Virial Ratio | 2.00426866 | |
| Dispersion correction | -0.032881380 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.10240 | -28.78334 | 0.31906 |
| y | 3.19099 | -2.01591 | 1.17508 |
| z | -10.05155 | 9.97623 | -0.07533 |
| μ [Debye] | 3.10088 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.11030627 | Eh |
| Final Single Point Energy | -1459.14318765 | |
| Nuclear Repulsion | 3261.12332863 | Eh |
| Dispersion correction | -0.032881380 | Eh |
Report data
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