GENERAL INFO
| Title: | coumoxystrobin_CONF236_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423168 |
| 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 | 1.358709 |
| O1 | C13 | 1.345431 |
| O2 | C18 | 1.343385 |
| O2 | C21 | 1.414272 |
| O3 | C14 | 1.200878 |
| O4 | C29 | 1.329981 |
| O4 | C31 | 1.425003 |
| O5 | C30 | 1.328432 |
| O5 | C32 | 1.414392 |
| O6 | C29 | 1.205475 |
| C7 | C8 | 1.501128 |
| C7 | H34 | 1.091216 |
| C7 | C9 | 1.531223 |
| C7 | H33 | 1.090465 |
| C8 | C10 | 1.356103 |
| C8 | C14 | 1.462371 |
| C9 | C12 | 1.524992 |
| C9 | H35 | 1.095417 |
| C9 | H36 | 1.092469 |
| C10 | C15 | 1.497198 |
| C10 | C11 | 1.447144 |
| C11 | C16 | 1.402037 |
| C11 | C13 | 1.390402 |
| C12 | H37 | 1.093825 |
| C12 | C20 | 1.523032 |
| C12 | H38 | 1.092916 |
| C13 | C17 | 1.387377 |
| C15 | H39 | 1.091791 |
| C15 | H40 | 1.085524 |
| C15 | H41 | 1.091119 |
| C16 | H42 | 1.081540 |
| C16 | C19 | 1.373873 |
| C17 | C18 | 1.384830 |
| C17 | H43 | 1.079997 |
| C18 | C19 | 1.401919 |
| C19 | H44 | 1.081561 |
| C20 | H45 | 1.090089 |
| C20 | H47 | 1.092039 |
| C20 | H46 | 1.090603 |
| C21 | H49 | 1.095098 |
| C21 | H48 | 1.091642 |
| C21 | C22 | 1.508556 |
| C22 | C24 | 1.391568 |
| C22 | C23 | 1.396499 |
| C23 | C25 | 1.392663 |
| C23 | C26 | 1.482501 |
| C24 | C27 | 1.383577 |
| C24 | H50 | 1.082332 |
| C25 | C28 | 1.382810 |
| C25 | H51 | 1.082512 |
| C26 | C30 | 1.340324 |
| C26 | C29 | 1.478124 |
| C27 | H52 | 1.082004 |
| C27 | C28 | 1.386757 |
| C28 | H53 | 1.081898 |
| C30 | H54 | 1.088378 |
| C31 | H57 | 1.090036 |
| C31 | H56 | 1.084928 |
| C31 | H55 | 1.089579 |
| C32 | H60 | 1.086927 |
| C32 | H58 | 1.093199 |
| C32 | H59 | 1.092438 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10871302 | Eh |
| Nuclear Repulsion | 3221.16327875 | Eh |
| Electronic Energy | -4680.27199177 | Eh |
| One Electron Energy | -8392.90616308 | Eh |
| Two Electron Energy | 3712.63417131 | Eh |
| Potential Energy | -2912.02218495 | Eh |
| Kinetic Energy | 1452.91347193 | Eh |
| Virial Ratio | 2.00426401 | |
| Dispersion correction | -0.032050218 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.64749 | -32.16480 | -0.51731 |
| y | -1.19137 | 2.44074 | 1.24937 |
| z | 3.92109 | -5.13831 | -1.21722 |
| μ [Debye] | 4.62451 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10871302 | Eh |
| Final Single Point Energy | -1459.14076324 | |
| Nuclear Repulsion | 3221.16327875 | Eh |
| Dispersion correction | -0.032050218 | Eh |
Report data
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