GENERAL INFO
| Title: | coumoxystrobin_CONF248_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423160 |
| 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 | 1.358501 |
| O1 | C13 | 1.345443 |
| O2 | C18 | 1.343144 |
| O2 | C21 | 1.414065 |
| O3 | C14 | 1.200976 |
| O4 | C31 | 1.424469 |
| O4 | C29 | 1.329628 |
| O5 | C30 | 1.328957 |
| O5 | C32 | 1.413631 |
| O6 | C29 | 1.205336 |
| C7 | C9 | 1.530807 |
| C7 | C8 | 1.500573 |
| C7 | H34 | 1.092005 |
| C7 | H33 | 1.090187 |
| C8 | C14 | 1.462628 |
| C8 | C10 | 1.355991 |
| C9 | H36 | 1.094200 |
| C9 | C12 | 1.525550 |
| C9 | H35 | 1.093413 |
| C10 | C15 | 1.497001 |
| C10 | C11 | 1.446947 |
| C11 | C16 | 1.401879 |
| C11 | C13 | 1.390493 |
| C12 | C20 | 1.522716 |
| C12 | H37 | 1.094774 |
| C12 | H38 | 1.093039 |
| C13 | C17 | 1.387313 |
| C15 | H39 | 1.091275 |
| C15 | H40 | 1.085257 |
| C15 | H41 | 1.091689 |
| C16 | H42 | 1.081483 |
| C16 | C19 | 1.373670 |
| C17 | C18 | 1.385412 |
| C17 | H43 | 1.080030 |
| C18 | C19 | 1.401578 |
| C19 | H44 | 1.081556 |
| C20 | H45 | 1.090209 |
| C20 | H47 | 1.090157 |
| C20 | H46 | 1.091019 |
| C21 | C22 | 1.508594 |
| C21 | H49 | 1.094977 |
| C21 | H48 | 1.091361 |
| C22 | C23 | 1.396856 |
| C22 | C24 | 1.391559 |
| C23 | C26 | 1.481264 |
| C23 | C25 | 1.392916 |
| C24 | H50 | 1.082362 |
| C24 | C27 | 1.383605 |
| C25 | H51 | 1.082549 |
| C25 | C28 | 1.382677 |
| C26 | C29 | 1.478186 |
| C26 | C30 | 1.340400 |
| C27 | H52 | 1.081998 |
| C27 | C28 | 1.386998 |
| C28 | H53 | 1.081908 |
| C30 | H54 | 1.088216 |
| C31 | H57 | 1.085331 |
| C31 | H56 | 1.089657 |
| C31 | H55 | 1.090122 |
| C32 | H58 | 1.092998 |
| C32 | H59 | 1.092726 |
| C32 | H60 | 1.086902 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10831785 | Eh |
| Nuclear Repulsion | 3229.25251215 | Eh |
| Electronic Energy | -4688.36083000 | Eh |
| One Electron Energy | -8409.11083397 | Eh |
| Two Electron Energy | 3720.75000397 | Eh |
| Potential Energy | -2912.02893989 | Eh |
| Kinetic Energy | 1452.92062205 | Eh |
| Virial Ratio | 2.00425880 | |
| Dispersion correction | -0.032036899 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.92943 | -29.54714 | -0.61771 |
| y | -0.32095 | 1.90750 | 1.58655 |
| z | 8.33967 | -9.19886 | -0.85918 |
| μ [Debye] | 4.84737 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10831785 | Eh |
| Final Single Point Energy | -1459.14035475 | |
| Nuclear Repulsion | 3229.25251215 | Eh |
| Dispersion correction | -0.032036899 | Eh |
Report data
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