GENERAL INFO
| Title: | coumoxystrobin_CONF223_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423178 |
| 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 | 1.358996 |
| O1 | C13 | 1.345687 |
| O2 | C18 | 1.343240 |
| O2 | C21 | 1.414753 |
| O3 | C14 | 1.201017 |
| O4 | C29 | 1.329192 |
| O4 | C31 | 1.424460 |
| O5 | C30 | 1.329029 |
| O5 | C32 | 1.413749 |
| O6 | C29 | 1.205584 |
| C7 | H33 | 1.090873 |
| C7 | C8 | 1.502814 |
| C7 | H34 | 1.090978 |
| C7 | C9 | 1.533262 |
| C8 | C10 | 1.357236 |
| C8 | C14 | 1.464348 |
| C9 | H35 | 1.092550 |
| C9 | H36 | 1.094320 |
| C9 | C12 | 1.522859 |
| C10 | C15 | 1.497415 |
| C10 | C11 | 1.448569 |
| C11 | C16 | 1.402075 |
| C11 | C13 | 1.390532 |
| C12 | H37 | 1.093725 |
| C12 | H38 | 1.094908 |
| C12 | C20 | 1.521842 |
| C13 | C17 | 1.387783 |
| C15 | H40 | 1.091334 |
| C15 | H41 | 1.084536 |
| C15 | H39 | 1.091585 |
| C16 | H42 | 1.081337 |
| C16 | C19 | 1.373923 |
| C17 | C18 | 1.385405 |
| C17 | H43 | 1.079780 |
| C18 | C19 | 1.401658 |
| C19 | H44 | 1.081497 |
| C20 | H47 | 1.091270 |
| C20 | H46 | 1.090946 |
| C20 | H45 | 1.090151 |
| C21 | H49 | 1.094900 |
| C21 | C22 | 1.508385 |
| C21 | H48 | 1.091100 |
| C22 | C23 | 1.396953 |
| C22 | C24 | 1.392264 |
| C23 | C25 | 1.393798 |
| C23 | C26 | 1.481266 |
| C24 | H50 | 1.082272 |
| C24 | C27 | 1.382916 |
| C25 | C28 | 1.382226 |
| C25 | H51 | 1.082494 |
| C26 | C29 | 1.479398 |
| C26 | C30 | 1.340744 |
| C27 | H52 | 1.082075 |
| C27 | C28 | 1.387228 |
| C28 | H53 | 1.081951 |
| C30 | H54 | 1.088186 |
| C31 | H55 | 1.090589 |
| C31 | H57 | 1.085299 |
| C31 | H56 | 1.089510 |
| C32 | H59 | 1.093136 |
| C32 | H58 | 1.086965 |
| C32 | H60 | 1.092636 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10853149 | Eh |
| Nuclear Repulsion | 3250.88677402 | Eh |
| Electronic Energy | -4709.99530552 | Eh |
| One Electron Energy | -8452.35719196 | Eh |
| Two Electron Energy | 3742.36188644 | Eh |
| Potential Energy | -2912.00707963 | Eh |
| Kinetic Energy | 1452.89854814 | Eh |
| Virial Ratio | 2.00427420 | |
| Dispersion correction | -0.032678558 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.37976 | -29.76874 | -0.38897 |
| y | -3.01995 | 4.10326 | 1.08331 |
| z | 0.17360 | -1.69132 | -1.51772 |
| μ [Debye] | 4.84166 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10853149 | Eh |
| Final Single Point Energy | -1459.14121005 | |
| Nuclear Repulsion | 3250.88677402 | Eh |
| Dispersion correction | -0.032678558 | Eh |
Report data
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