GENERAL INFO
| Title: | coumoxystrobin_CONF235_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423169 |
| 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 | 1.359162 |
| O1 | C13 | 1.345460 |
| O2 | C21 | 1.413823 |
| O2 | C18 | 1.343022 |
| O3 | C14 | 1.201041 |
| O4 | C31 | 1.424609 |
| O4 | C29 | 1.329525 |
| O5 | C30 | 1.329113 |
| O5 | C32 | 1.413462 |
| O6 | C29 | 1.205307 |
| C7 | H33 | 1.091323 |
| C7 | H34 | 1.090555 |
| C7 | C8 | 1.500746 |
| C7 | C9 | 1.530533 |
| C8 | C14 | 1.462403 |
| C8 | C10 | 1.355881 |
| C9 | H35 | 1.092381 |
| C9 | C12 | 1.525069 |
| C9 | H36 | 1.095400 |
| C10 | C15 | 1.497357 |
| C10 | C11 | 1.446272 |
| C11 | C16 | 1.401551 |
| C11 | C13 | 1.390623 |
| C12 | C20 | 1.523248 |
| C12 | H38 | 1.093950 |
| C12 | H37 | 1.092905 |
| C13 | C17 | 1.387360 |
| C15 | H41 | 1.091237 |
| C15 | H39 | 1.085390 |
| C15 | H40 | 1.091729 |
| C16 | H42 | 1.081484 |
| C16 | C19 | 1.373486 |
| C17 | H43 | 1.080052 |
| C17 | C18 | 1.385511 |
| C18 | C19 | 1.401507 |
| C19 | H44 | 1.081558 |
| C20 | H47 | 1.092013 |
| C20 | H46 | 1.090104 |
| C20 | H45 | 1.090617 |
| C21 | H49 | 1.095028 |
| C21 | C22 | 1.508543 |
| C21 | H48 | 1.091343 |
| C22 | C23 | 1.396737 |
| C22 | C24 | 1.391577 |
| C23 | C26 | 1.481109 |
| C23 | C25 | 1.392891 |
| C24 | H50 | 1.082350 |
| C24 | C27 | 1.383597 |
| C25 | H51 | 1.082584 |
| C25 | C28 | 1.382670 |
| C26 | C29 | 1.478367 |
| C26 | C30 | 1.340444 |
| C27 | H52 | 1.081997 |
| C27 | C28 | 1.387007 |
| C28 | H53 | 1.081905 |
| C30 | H54 | 1.088214 |
| C31 | H55 | 1.085366 |
| C31 | H57 | 1.089740 |
| C31 | H56 | 1.090231 |
| C32 | H60 | 1.093018 |
| C32 | H58 | 1.092790 |
| C32 | H59 | 1.086916 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10846023 | Eh |
| Nuclear Repulsion | 3224.70852361 | Eh |
| Electronic Energy | -4683.81698384 | Eh |
| One Electron Energy | -8399.96992971 | Eh |
| Two Electron Energy | 3716.15294587 | Eh |
| Potential Energy | -2912.02836471 | Eh |
| Kinetic Energy | 1452.91990449 | Eh |
| Virial Ratio | 2.00425939 | |
| Dispersion correction | -0.032117927 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.91026 | -31.44241 | -0.53215 |
| y | 2.55676 | -0.95740 | 1.59935 |
| z | 7.29887 | -8.14056 | -0.84169 |
| μ [Debye] | 4.78881 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10846023 | Eh |
| Final Single Point Energy | -1459.14057815 | |
| Nuclear Repulsion | 3224.70852361 | Eh |
| Dispersion correction | -0.032117927 | Eh |
Report data
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