GENERAL INFO
| Title: | coumoxystrobin_CONF105_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423230 |
| 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 | 1.346513 |
| O1 | C14 | 1.358499 |
| O2 | C18 | 1.341887 |
| O2 | C21 | 1.416525 |
| O3 | C14 | 1.202241 |
| O4 | C29 | 1.335342 |
| O4 | C31 | 1.418588 |
| O5 | C30 | 1.322153 |
| O5 | C32 | 1.420141 |
| O6 | C29 | 1.205789 |
| C7 | H34 | 1.092714 |
| C7 | C8 | 1.503314 |
| C7 | C9 | 1.533759 |
| C7 | H33 | 1.089880 |
| C8 | C10 | 1.356641 |
| C8 | C14 | 1.462243 |
| C9 | C12 | 1.530814 |
| C9 | H36 | 1.093427 |
| C9 | H35 | 1.095312 |
| C10 | C11 | 1.445896 |
| C10 | C15 | 1.496585 |
| C11 | C16 | 1.402464 |
| C11 | C13 | 1.390160 |
| C12 | H38 | 1.093008 |
| C12 | C20 | 1.524544 |
| C12 | H37 | 1.092616 |
| C13 | C17 | 1.386740 |
| C15 | H41 | 1.091651 |
| C15 | H40 | 1.091420 |
| C15 | H39 | 1.085278 |
| C16 | C19 | 1.373769 |
| C16 | H42 | 1.081495 |
| C17 | H43 | 1.079105 |
| C17 | C18 | 1.385521 |
| C18 | C19 | 1.402233 |
| C19 | H44 | 1.081512 |
| C20 | H47 | 1.091727 |
| C20 | H46 | 1.088454 |
| C20 | H45 | 1.090432 |
| C21 | H49 | 1.090979 |
| C21 | H48 | 1.094931 |
| C21 | C22 | 1.507956 |
| C22 | C24 | 1.390566 |
| C22 | C23 | 1.398009 |
| C23 | C26 | 1.482943 |
| C23 | C25 | 1.392755 |
| C24 | C27 | 1.384452 |
| C24 | H50 | 1.082557 |
| C25 | H51 | 1.082348 |
| C25 | C28 | 1.383869 |
| C26 | C29 | 1.472274 |
| C26 | C30 | 1.344548 |
| C27 | C28 | 1.386072 |
| C27 | H52 | 1.082032 |
| C28 | H53 | 1.081958 |
| C30 | H54 | 1.088697 |
| C31 | H55 | 1.086831 |
| C31 | H57 | 1.090679 |
| C31 | H56 | 1.090299 |
| C32 | H58 | 1.092241 |
| C32 | H59 | 1.085269 |
| C32 | H60 | 1.091752 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10640195 | Eh |
| Nuclear Repulsion | 3284.79137845 | Eh |
| Electronic Energy | -4743.89778040 | Eh |
| One Electron Energy | -8519.94021932 | Eh |
| Two Electron Energy | 3776.04243893 | Eh |
| Potential Energy | -2912.01323541 | Eh |
| Kinetic Energy | 1452.90683346 | Eh |
| Virial Ratio | 2.00426701 | |
| Dispersion correction | -0.034058714 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.83285 | -26.50764 | 0.32521 |
| y | -3.59274 | 4.71637 | 1.12363 |
| z | 6.82358 | -6.48645 | 0.33713 |
| μ [Debye] | 3.09427 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10640195 | Eh |
| Final Single Point Energy | -1459.14046066 | |
| Nuclear Repulsion | 3284.79137845 | Eh |
| Dispersion correction | -0.034058714 | Eh |
Report data
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