GENERAL INFO
| Title: | coumoxystrobin_CONF232_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423171 |
| 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 | 1.358901 |
| O1 | C13 | 1.345541 |
| O2 | C18 | 1.343404 |
| O2 | C21 | 1.414037 |
| O3 | C14 | 1.200781 |
| O4 | C29 | 1.329988 |
| O4 | C31 | 1.425546 |
| O5 | C30 | 1.328482 |
| O5 | C32 | 1.414197 |
| O6 | C29 | 1.205451 |
| C7 | C8 | 1.501238 |
| C7 | H34 | 1.091110 |
| C7 | C9 | 1.531327 |
| C7 | H33 | 1.090497 |
| C8 | C10 | 1.356032 |
| C8 | C14 | 1.462503 |
| C9 | C12 | 1.524968 |
| C9 | H35 | 1.095400 |
| C9 | H36 | 1.092500 |
| C10 | C15 | 1.497249 |
| C10 | C11 | 1.447180 |
| C11 | C16 | 1.401748 |
| C11 | C13 | 1.390616 |
| C12 | H37 | 1.093830 |
| C12 | C20 | 1.523052 |
| C12 | H38 | 1.092950 |
| C13 | C17 | 1.387261 |
| C15 | H40 | 1.091747 |
| C15 | H41 | 1.085507 |
| C15 | H39 | 1.091134 |
| C16 | H42 | 1.081523 |
| C16 | C19 | 1.374021 |
| C17 | C18 | 1.385151 |
| C17 | H43 | 1.080171 |
| C18 | C19 | 1.401664 |
| C19 | H44 | 1.081557 |
| C20 | H45 | 1.090090 |
| C20 | H47 | 1.092061 |
| C20 | H46 | 1.090614 |
| C21 | H49 | 1.095084 |
| C21 | H48 | 1.091754 |
| C21 | C22 | 1.508516 |
| C22 | C24 | 1.391398 |
| C22 | C23 | 1.396634 |
| C23 | C25 | 1.392251 |
| C23 | C26 | 1.482547 |
| C24 | C27 | 1.383848 |
| C24 | H50 | 1.082343 |
| C25 | C28 | 1.382987 |
| C25 | H51 | 1.082530 |
| C26 | C30 | 1.340171 |
| C26 | C29 | 1.477836 |
| C27 | H52 | 1.082003 |
| C27 | C28 | 1.386651 |
| C28 | H53 | 1.081914 |
| C30 | H54 | 1.088337 |
| C31 | H57 | 1.089972 |
| C31 | H56 | 1.084951 |
| C31 | H55 | 1.089549 |
| C32 | H59 | 1.086953 |
| C32 | H60 | 1.093264 |
| C32 | H58 | 1.092579 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10873272 | Eh |
| Nuclear Repulsion | 3218.06643521 | Eh |
| Electronic Energy | -4677.17516793 | Eh |
| One Electron Energy | -8386.69816133 | Eh |
| Two Electron Energy | 3709.52299340 | Eh |
| Potential Energy | -2912.02097414 | Eh |
| Kinetic Energy | 1452.91224142 | Eh |
| Virial Ratio | 2.00426488 | |
| Dispersion correction | -0.031994347 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.75177 | -32.24529 | -0.49352 |
| y | -1.33687 | 2.55175 | 1.21488 |
| z | 3.74443 | -5.01805 | -1.27361 |
| μ [Debye] | 4.64641 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10873272 | Eh |
| Final Single Point Energy | -1459.14072707 | |
| Nuclear Repulsion | 3218.06643521 | Eh |
| Dispersion correction | -0.031994347 | Eh |
Report data
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