GENERAL INFO
| Title: | coumoxystrobin_CONF231_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423172 |
| 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 | 1.345799 |
| O1 | C14 | 1.358922 |
| O2 | C18 | 1.342987 |
| O2 | C21 | 1.414784 |
| O3 | C14 | 1.201079 |
| O4 | C29 | 1.328570 |
| O4 | C31 | 1.424265 |
| O5 | C32 | 1.413476 |
| O5 | C30 | 1.329091 |
| O6 | C29 | 1.205382 |
| C7 | C9 | 1.532891 |
| C7 | C8 | 1.502577 |
| C7 | H34 | 1.090769 |
| C7 | H33 | 1.090823 |
| C8 | C14 | 1.464314 |
| C8 | C10 | 1.357036 |
| C9 | H36 | 1.092661 |
| C9 | C12 | 1.523111 |
| C9 | H35 | 1.094230 |
| C10 | C15 | 1.496948 |
| C10 | C11 | 1.448045 |
| C11 | C13 | 1.390459 |
| C11 | C16 | 1.401963 |
| C12 | C20 | 1.522057 |
| C12 | H38 | 1.093752 |
| C12 | H37 | 1.094895 |
| C13 | C17 | 1.387281 |
| C15 | H41 | 1.084362 |
| C15 | H40 | 1.091562 |
| C15 | H39 | 1.091451 |
| C16 | H42 | 1.081385 |
| C16 | C19 | 1.373653 |
| C17 | C18 | 1.385468 |
| C17 | H43 | 1.079691 |
| C18 | C19 | 1.401716 |
| C19 | H44 | 1.081541 |
| C20 | H47 | 1.091217 |
| C20 | H45 | 1.090996 |
| C20 | H46 | 1.090197 |
| C21 | C22 | 1.507871 |
| C21 | H49 | 1.094956 |
| C21 | H48 | 1.090905 |
| C22 | C24 | 1.392397 |
| C22 | C23 | 1.397325 |
| C23 | C26 | 1.481100 |
| C23 | C25 | 1.394174 |
| C24 | H50 | 1.082397 |
| C24 | C27 | 1.382635 |
| C25 | H51 | 1.082476 |
| C25 | C28 | 1.382109 |
| C26 | C29 | 1.480559 |
| C26 | C30 | 1.340942 |
| C27 | H52 | 1.082076 |
| C27 | C28 | 1.387146 |
| C28 | H53 | 1.081910 |
| C30 | H54 | 1.088187 |
| C31 | H55 | 1.084888 |
| C31 | H56 | 1.089967 |
| C31 | H57 | 1.089141 |
| C32 | H59 | 1.092991 |
| C32 | H60 | 1.092641 |
| C32 | H58 | 1.086856 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10866610 | Eh |
| Nuclear Repulsion | 3258.99731449 | Eh |
| Electronic Energy | -4718.10598060 | Eh |
| One Electron Energy | -8468.57118085 | Eh |
| Two Electron Energy | 3750.46520025 | Eh |
| Potential Energy | -2912.01998871 | Eh |
| Kinetic Energy | 1452.91132260 | Eh |
| Virial Ratio | 2.00426547 | |
| Dispersion correction | -0.032753445 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.89829 | -26.44061 | -0.54232 |
| y | 4.07779 | -2.33842 | 1.73937 |
| z | 10.73009 | -11.31305 | -0.58296 |
| μ [Debye] | 4.86233 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.1086661 | Eh |
| Final Single Point Energy | -1459.14141955 | |
| Nuclear Repulsion | 3258.99731449 | Eh |
| Dispersion correction | -0.032753445 | Eh |
Report data
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