GENERAL INFO
| Title: | coumoxystrobin_CONF67_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423115 |
| 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 | 1.358571 |
| O1 | C13 | 1.346481 |
| O2 | C18 | 1.341733 |
| O2 | C21 | 1.416180 |
| O3 | C14 | 1.202169 |
| O4 | C29 | 1.335199 |
| O4 | C31 | 1.418686 |
| O5 | C30 | 1.321965 |
| O5 | C32 | 1.419972 |
| O6 | C29 | 1.205710 |
| C7 | H33 | 1.091337 |
| C7 | C9 | 1.530382 |
| C7 | C8 | 1.501000 |
| C7 | H34 | 1.090660 |
| C8 | C10 | 1.356544 |
| C8 | C14 | 1.461908 |
| C9 | C12 | 1.524907 |
| C9 | H36 | 1.095402 |
| C9 | H35 | 1.092496 |
| C10 | C15 | 1.497086 |
| C10 | C11 | 1.446466 |
| C11 | C13 | 1.390537 |
| C11 | C16 | 1.402236 |
| C12 | C20 | 1.522932 |
| C12 | H37 | 1.092854 |
| C12 | H38 | 1.093888 |
| C13 | C17 | 1.386760 |
| C15 | H40 | 1.091333 |
| C15 | H41 | 1.085461 |
| C15 | H39 | 1.091643 |
| C16 | H42 | 1.081547 |
| C16 | C19 | 1.373602 |
| C17 | H43 | 1.079117 |
| C17 | C18 | 1.385344 |
| C18 | C19 | 1.402132 |
| C19 | H44 | 1.081559 |
| C20 | H45 | 1.090568 |
| C20 | H46 | 1.090071 |
| C20 | H47 | 1.092004 |
| C21 | H48 | 1.094962 |
| C21 | H49 | 1.090922 |
| C21 | C22 | 1.507900 |
| C22 | C23 | 1.397474 |
| C22 | C24 | 1.390818 |
| C23 | C25 | 1.392772 |
| C23 | C26 | 1.482843 |
| C24 | H50 | 1.082565 |
| C24 | C27 | 1.384119 |
| C25 | H51 | 1.082323 |
| C25 | C28 | 1.383643 |
| C26 | C30 | 1.344901 |
| C26 | C29 | 1.472366 |
| C27 | H52 | 1.082026 |
| C27 | C28 | 1.386093 |
| C28 | H53 | 1.081919 |
| C30 | H54 | 1.088635 |
| C31 | H56 | 1.090675 |
| C31 | H55 | 1.090280 |
| C31 | H57 | 1.086824 |
| C32 | H59 | 1.091950 |
| C32 | H60 | 1.092153 |
| C32 | H58 | 1.085456 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.11029590 | Eh |
| Nuclear Repulsion | 3224.27819876 | Eh |
| Electronic Energy | -4683.38849466 | Eh |
| One Electron Energy | -8398.88890715 | Eh |
| Two Electron Energy | 3715.50041249 | Eh |
| Potential Energy | -2912.01860709 | Eh |
| Kinetic Energy | 1452.90831118 | Eh |
| Virial Ratio | 2.00426867 | |
| Dispersion correction | -0.032272315 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.24652 | -34.90813 | 0.33839 |
| y | -1.36330 | 2.51934 | 1.15604 |
| z | 1.50161 | -1.33884 | 0.16277 |
| μ [Debye] | 3.08955 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.1102959 | Eh |
| Final Single Point Energy | -1459.14256822 | |
| Nuclear Repulsion | 3224.27819876 | Eh |
| Dispersion correction | -0.032272315 | Eh |
Report data
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