GENERAL INFO
| Title: | coumoxystrobin_CONF224_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423177 |
| 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 | 1.358513 |
| O1 | C13 | 1.345703 |
| O2 | C18 | 1.342828 |
| O2 | C21 | 1.414716 |
| O3 | C14 | 1.201015 |
| O4 | C29 | 1.329170 |
| O4 | C31 | 1.424782 |
| O5 | C32 | 1.413780 |
| O5 | C30 | 1.329061 |
| O6 | C29 | 1.205418 |
| C7 | H34 | 1.090832 |
| C7 | H33 | 1.090747 |
| C7 | C8 | 1.501980 |
| C7 | C9 | 1.533090 |
| C8 | C14 | 1.464047 |
| C8 | C10 | 1.356966 |
| C9 | C12 | 1.522777 |
| C9 | H35 | 1.092699 |
| C9 | H36 | 1.094240 |
| C10 | C15 | 1.496997 |
| C10 | C11 | 1.447807 |
| C11 | C13 | 1.390255 |
| C11 | C16 | 1.401979 |
| C12 | H37 | 1.093713 |
| C12 | H38 | 1.095032 |
| C12 | C20 | 1.521865 |
| C13 | C17 | 1.387190 |
| C15 | H40 | 1.091413 |
| C15 | H41 | 1.084305 |
| C15 | H39 | 1.091502 |
| C16 | H42 | 1.081353 |
| C16 | C19 | 1.373585 |
| C17 | H43 | 1.079675 |
| C17 | C18 | 1.385328 |
| C18 | C19 | 1.401545 |
| C19 | H44 | 1.081556 |
| C20 | H47 | 1.091002 |
| C20 | H45 | 1.091193 |
| C20 | H46 | 1.090199 |
| C21 | C22 | 1.508156 |
| C21 | H49 | 1.091096 |
| C21 | H48 | 1.094975 |
| C22 | C24 | 1.392093 |
| C22 | C23 | 1.397191 |
| C23 | C26 | 1.481093 |
| C23 | C25 | 1.393552 |
| C24 | C27 | 1.383093 |
| C24 | H50 | 1.082423 |
| C25 | H51 | 1.082484 |
| C25 | C28 | 1.382335 |
| C26 | C30 | 1.340736 |
| C26 | C29 | 1.479818 |
| C27 | H52 | 1.081996 |
| C27 | C28 | 1.387196 |
| C28 | H53 | 1.081892 |
| C30 | H54 | 1.088171 |
| C31 | H56 | 1.089415 |
| C31 | H57 | 1.090126 |
| C31 | H55 | 1.085009 |
| C32 | H58 | 1.093043 |
| C32 | H59 | 1.086902 |
| C32 | H60 | 1.092592 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10855873 | Eh |
| Nuclear Repulsion | 3259.04673963 | Eh |
| Electronic Energy | -4718.15529836 | Eh |
| One Electron Energy | -8468.66281722 | Eh |
| Two Electron Energy | 3750.50751886 | Eh |
| Potential Energy | -2912.02447108 | Eh |
| Kinetic Energy | 1452.91591236 | Eh |
| Virial Ratio | 2.00426222 | |
| Dispersion correction | -0.032741056 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.06053 | -27.71281 | -0.65228 |
| y | 3.16423 | -1.37974 | 1.78449 |
| z | -6.64166 | 6.75650 | 0.11484 |
| μ [Debye] | 4.83816 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10855873 | Eh |
| Final Single Point Energy | -1459.14129978 | |
| Nuclear Repulsion | 3259.04673963 | Eh |
| Dispersion correction | -0.032741056 | Eh |
Report data
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