GENERAL INFO
| Title: | coumoxystrobin_CONF126_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423221 |
| 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 | 1.344722 |
| O1 | C14 | 1.360740 |
| O2 | C18 | 1.340889 |
| O2 | C21 | 1.407586 |
| O3 | C14 | 1.199220 |
| O4 | C29 | 1.335056 |
| O4 | C31 | 1.417332 |
| O5 | C30 | 1.325741 |
| O5 | C32 | 1.412058 |
| O6 | C29 | 1.206500 |
| C7 | H34 | 1.091738 |
| C7 | C8 | 1.500845 |
| C7 | H33 | 1.090896 |
| C7 | C9 | 1.529292 |
| C8 | C14 | 1.464222 |
| C8 | C10 | 1.355461 |
| C9 | C12 | 1.522710 |
| C9 | H35 | 1.093531 |
| C9 | H36 | 1.095647 |
| C10 | C15 | 1.497327 |
| C10 | C11 | 1.446512 |
| C11 | C16 | 1.402270 |
| C11 | C13 | 1.391192 |
| C12 | C20 | 1.521539 |
| C12 | H37 | 1.093738 |
| C12 | H38 | 1.094621 |
| C13 | C17 | 1.388313 |
| C15 | H39 | 1.085257 |
| C15 | H40 | 1.091575 |
| C15 | H41 | 1.091655 |
| C16 | H42 | 1.081760 |
| C16 | C19 | 1.372921 |
| C17 | C18 | 1.384375 |
| C17 | H43 | 1.080563 |
| C18 | C19 | 1.401821 |
| C19 | H44 | 1.081664 |
| C20 | H45 | 1.091311 |
| C20 | H46 | 1.090064 |
| C20 | H47 | 1.091026 |
| C21 | C22 | 1.510382 |
| C21 | H49 | 1.097407 |
| C21 | H48 | 1.091024 |
| C22 | C24 | 1.391475 |
| C22 | C23 | 1.399029 |
| C23 | C26 | 1.480348 |
| C23 | C25 | 1.393727 |
| C24 | H50 | 1.084538 |
| C24 | C27 | 1.383662 |
| C25 | H51 | 1.082156 |
| C25 | C28 | 1.383732 |
| C26 | C29 | 1.470188 |
| C26 | C30 | 1.342649 |
| C27 | C28 | 1.385003 |
| C27 | H52 | 1.081806 |
| C28 | H53 | 1.081823 |
| C30 | H54 | 1.087808 |
| C31 | H55 | 1.087131 |
| C31 | H56 | 1.090439 |
| C31 | H57 | 1.090718 |
| C32 | H59 | 1.093162 |
| C32 | H60 | 1.087370 |
| C32 | H58 | 1.092800 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10372033 | Eh |
| Nuclear Repulsion | 3348.63412130 | Eh |
| Electronic Energy | -4807.73784163 | Eh |
| One Electron Energy | -8647.41866774 | Eh |
| Two Electron Energy | 3839.68082611 | Eh |
| Potential Energy | -2912.04024960 | Eh |
| Kinetic Energy | 1452.93652927 | Eh |
| Virial Ratio | 2.00424464 | |
| Dispersion correction | -0.035980457 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.36848 | -29.61533 | -0.24685 |
| y | -16.36195 | 15.94337 | -0.41858 |
| z | 3.89735 | -2.91280 | 0.98455 |
| μ [Debye] | 2.79076 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10372033 | Eh |
| Final Single Point Energy | -1459.13970079 | |
| Nuclear Repulsion | 3348.6341213 | Eh |
| Dispersion correction | -0.035980457 | Eh |
Report data
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