GENERAL INFO
| Title: | coumoxystrobin_CONF152_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423214 |
| 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 | 1.359834 |
| O1 | C13 | 1.345249 |
| O2 | C18 | 1.342919 |
| O2 | C21 | 1.415024 |
| O3 | C14 | 1.201212 |
| O4 | C29 | 1.328631 |
| O4 | C31 | 1.424457 |
| O5 | C32 | 1.413412 |
| O5 | C30 | 1.329116 |
| O6 | C29 | 1.205322 |
| C7 | C9 | 1.532374 |
| C7 | H34 | 1.092396 |
| C7 | H33 | 1.089788 |
| C7 | C8 | 1.504103 |
| C8 | C10 | 1.356639 |
| C8 | C14 | 1.463118 |
| C9 | H35 | 1.095348 |
| C9 | H36 | 1.094658 |
| C9 | C12 | 1.523097 |
| C10 | C11 | 1.446151 |
| C10 | C15 | 1.497001 |
| C11 | C13 | 1.390511 |
| C11 | C16 | 1.401810 |
| C12 | C20 | 1.521728 |
| C12 | H38 | 1.092496 |
| C12 | H37 | 1.093250 |
| C13 | C17 | 1.386969 |
| C15 | H39 | 1.091321 |
| C15 | H40 | 1.091727 |
| C15 | H41 | 1.085309 |
| C16 | C19 | 1.373680 |
| C16 | H42 | 1.081549 |
| C17 | C18 | 1.385281 |
| C17 | H43 | 1.079635 |
| C18 | C19 | 1.401987 |
| C19 | H44 | 1.081553 |
| C20 | H46 | 1.091437 |
| C20 | H47 | 1.090058 |
| C20 | H45 | 1.091603 |
| C21 | C22 | 1.508314 |
| C21 | H49 | 1.094965 |
| C21 | H48 | 1.090871 |
| C22 | C24 | 1.392425 |
| C22 | C23 | 1.397474 |
| C23 | C26 | 1.481027 |
| C23 | C25 | 1.394296 |
| C24 | H50 | 1.082450 |
| C24 | C27 | 1.382701 |
| C25 | H51 | 1.082466 |
| C25 | C28 | 1.382063 |
| C26 | C29 | 1.480656 |
| C26 | C30 | 1.340969 |
| C27 | H52 | 1.082027 |
| C27 | C28 | 1.387075 |
| C28 | H53 | 1.081895 |
| C30 | H54 | 1.088172 |
| C31 | H55 | 1.090477 |
| C31 | H56 | 1.089692 |
| C31 | H57 | 1.085083 |
| C32 | H60 | 1.092978 |
| C32 | H58 | 1.092667 |
| C32 | H59 | 1.086872 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10832646 | Eh |
| Nuclear Repulsion | 3267.21856332 | Eh |
| Electronic Energy | -4726.32688978 | Eh |
| One Electron Energy | -8485.05880657 | Eh |
| Two Electron Energy | 3758.73191679 | Eh |
| Potential Energy | -2912.01915276 | Eh |
| Kinetic Energy | 1452.91082629 | Eh |
| Virial Ratio | 2.00426558 | |
| Dispersion correction | -0.032721902 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.34445 | -24.94521 | -0.60076 |
| y | 2.65997 | -0.94120 | 1.71878 |
| z | 11.32116 | -11.88557 | -0.56441 |
| μ [Debye] | 4.84522 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10832646 | Eh |
| Final Single Point Energy | -1459.14104836 | |
| Nuclear Repulsion | 3267.21856332 | Eh |
| Dispersion correction | -0.032721902 | Eh |
Report data
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