GENERAL INFO
| Title: | coumoxystrobin_CONF286_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423141 |
| 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 | 1.345986 |
| O1 | C14 | 1.356977 |
| O2 | C18 | 1.341929 |
| O2 | C21 | 1.416826 |
| O3 | C14 | 1.202612 |
| O4 | C31 | 1.418908 |
| O4 | C29 | 1.335449 |
| O5 | C30 | 1.321450 |
| O5 | C32 | 1.419933 |
| O6 | C29 | 1.205707 |
| C7 | H33 | 1.090165 |
| C7 | H34 | 1.091935 |
| C7 | C8 | 1.500962 |
| C7 | C9 | 1.534631 |
| C8 | C14 | 1.462595 |
| C8 | C10 | 1.357234 |
| C9 | C12 | 1.531037 |
| C9 | H36 | 1.093004 |
| C9 | H35 | 1.092235 |
| C10 | C11 | 1.447692 |
| C10 | C15 | 1.496934 |
| C11 | C13 | 1.390534 |
| C11 | C16 | 1.402578 |
| C12 | H38 | 1.092961 |
| C12 | H37 | 1.094863 |
| C12 | C20 | 1.525029 |
| C13 | C17 | 1.386199 |
| C15 | H40 | 1.091091 |
| C15 | H41 | 1.084488 |
| C15 | H39 | 1.092051 |
| C16 | H42 | 1.081289 |
| C16 | C19 | 1.373617 |
| C17 | H43 | 1.078847 |
| C17 | C18 | 1.384920 |
| C18 | C19 | 1.401704 |
| C19 | H44 | 1.081513 |
| C20 | H45 | 1.090692 |
| C20 | H46 | 1.088648 |
| C20 | H47 | 1.091136 |
| C21 | H48 | 1.094842 |
| C21 | H49 | 1.090655 |
| C21 | C22 | 1.508437 |
| C22 | C23 | 1.397489 |
| C22 | C24 | 1.391007 |
| C23 | C26 | 1.482161 |
| C23 | C25 | 1.393038 |
| C24 | C27 | 1.383941 |
| C24 | H50 | 1.082658 |
| C25 | H51 | 1.082329 |
| C25 | C28 | 1.383564 |
| C26 | C30 | 1.345308 |
| C26 | C29 | 1.472719 |
| C27 | H52 | 1.082000 |
| C27 | C28 | 1.386235 |
| C28 | H53 | 1.081967 |
| C30 | H54 | 1.088777 |
| C31 | H56 | 1.090625 |
| C31 | H55 | 1.090454 |
| C31 | H57 | 1.086971 |
| C32 | H60 | 1.091686 |
| C32 | H59 | 1.092230 |
| C32 | H58 | 1.085441 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10601951 | Eh |
| Nuclear Repulsion | 3301.13792774 | Eh |
| Electronic Energy | -4760.24394725 | Eh |
| One Electron Energy | -8552.67102296 | Eh |
| Two Electron Energy | 3792.42707571 | Eh |
| Potential Energy | -2912.01903844 | Eh |
| Kinetic Energy | 1452.91301893 | Eh |
| Virial Ratio | 2.00426247 | |
| Dispersion correction | -0.034300445 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.98009 | -24.65216 | 0.32793 |
| y | 3.62678 | -2.45779 | 1.16899 |
| z | -10.14079 | 9.99204 | -0.14875 |
| μ [Debye] | 3.10910 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10601951 | Eh |
| Final Single Point Energy | -1459.14031995 | |
| Nuclear Repulsion | 3301.13792774 | Eh |
| Dispersion correction | -0.034300445 | Eh |
Report data
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