GENERAL INFO
| Title: | coumoxystrobin_CONF2_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423189 |
| 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 | 1.345903 |
| O1 | C14 | 1.359325 |
| O2 | C18 | 1.341269 |
| O2 | C21 | 1.416530 |
| O3 | C14 | 1.202712 |
| O4 | C29 | 1.335562 |
| O4 | C31 | 1.418447 |
| O5 | C30 | 1.321623 |
| O5 | C32 | 1.419748 |
| O6 | C29 | 1.205716 |
| C7 | H34 | 1.092569 |
| C7 | C8 | 1.504926 |
| C7 | H33 | 1.089434 |
| C7 | C9 | 1.533802 |
| C8 | C10 | 1.357772 |
| C8 | C14 | 1.461840 |
| C9 | C12 | 1.526344 |
| C9 | H36 | 1.094758 |
| C9 | H35 | 1.093874 |
| C10 | C15 | 1.497151 |
| C10 | C11 | 1.445567 |
| C11 | C16 | 1.402585 |
| C11 | C13 | 1.390107 |
| C12 | C20 | 1.522234 |
| C12 | H38 | 1.093695 |
| C12 | H37 | 1.093170 |
| C13 | C17 | 1.387065 |
| C15 | H41 | 1.091708 |
| C15 | H40 | 1.091128 |
| C15 | H39 | 1.085198 |
| C16 | H42 | 1.081449 |
| C16 | C19 | 1.373201 |
| C17 | H43 | 1.079043 |
| C17 | C18 | 1.385369 |
| C18 | C19 | 1.402430 |
| C19 | H44 | 1.081495 |
| C20 | H45 | 1.091853 |
| C20 | H47 | 1.090181 |
| C20 | H46 | 1.088690 |
| C21 | H49 | 1.090856 |
| C21 | H48 | 1.094645 |
| C21 | C22 | 1.507834 |
| C22 | C24 | 1.391003 |
| C22 | C23 | 1.397678 |
| C23 | C26 | 1.482497 |
| C23 | C25 | 1.393162 |
| C24 | C27 | 1.384012 |
| C24 | H50 | 1.082568 |
| C25 | H51 | 1.082290 |
| C25 | C28 | 1.383511 |
| C26 | C29 | 1.472299 |
| C26 | C30 | 1.345177 |
| C27 | C28 | 1.386256 |
| C27 | H52 | 1.082013 |
| C28 | H53 | 1.081943 |
| C30 | H54 | 1.088688 |
| C31 | H57 | 1.086823 |
| C31 | H56 | 1.090739 |
| C31 | H55 | 1.090287 |
| C32 | H60 | 1.091996 |
| C32 | H58 | 1.085136 |
| C32 | H59 | 1.091471 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10926968 | Eh |
| Nuclear Repulsion | 3264.29864354 | Eh |
| Electronic Energy | -4723.40791323 | Eh |
| One Electron Energy | -8478.97552929 | Eh |
| Two Electron Energy | 3755.56761607 | Eh |
| Potential Energy | -2912.01280638 | Eh |
| Kinetic Energy | 1452.90353670 | Eh |
| Virial Ratio | 2.00427126 | |
| Dispersion correction | -0.033222545 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.02882 | -28.83435 | 0.19447 |
| y | -5.28748 | 6.51879 | 1.23132 |
| z | 4.03247 | -3.88885 | 0.14362 |
| μ [Debye] | 3.18951 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10926968 | Eh |
| Final Single Point Energy | -1459.14249223 | |
| Nuclear Repulsion | 3264.29864354 | Eh |
| Dispersion correction | -0.033222545 | Eh |
Report data
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