GENERAL INFO
| Title: | coumoxystrobin_CONF146_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423217 |
| 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 | 1.359601 |
| O1 | C13 | 1.344953 |
| O2 | C18 | 1.342995 |
| O2 | C21 | 1.413888 |
| O3 | C14 | 1.201394 |
| O4 | C29 | 1.329892 |
| O4 | C31 | 1.424296 |
| O5 | C30 | 1.328832 |
| O5 | C32 | 1.413987 |
| O6 | C29 | 1.205508 |
| C7 | H33 | 1.092625 |
| C7 | C8 | 1.504788 |
| C7 | H34 | 1.089489 |
| C7 | C9 | 1.533880 |
| C8 | C10 | 1.357243 |
| C8 | C14 | 1.462538 |
| C9 | C12 | 1.525931 |
| C9 | H36 | 1.093983 |
| C9 | H35 | 1.094770 |
| C10 | C15 | 1.497226 |
| C10 | C11 | 1.446353 |
| C11 | C16 | 1.402046 |
| C11 | C13 | 1.389919 |
| C12 | H38 | 1.093290 |
| C12 | H37 | 1.093689 |
| C12 | C20 | 1.522254 |
| C13 | C17 | 1.387548 |
| C15 | H39 | 1.091256 |
| C15 | H40 | 1.085340 |
| C15 | H41 | 1.091598 |
| C16 | H42 | 1.081397 |
| C16 | C19 | 1.373616 |
| C17 | C18 | 1.385164 |
| C17 | H43 | 1.079956 |
| C18 | C19 | 1.401945 |
| C19 | H44 | 1.081474 |
| C20 | H47 | 1.090340 |
| C20 | H46 | 1.091968 |
| C20 | H45 | 1.088544 |
| C21 | H49 | 1.095039 |
| C21 | C22 | 1.507909 |
| C21 | H48 | 1.091306 |
| C22 | C24 | 1.391900 |
| C22 | C23 | 1.396845 |
| C23 | C25 | 1.393266 |
| C23 | C26 | 1.481856 |
| C24 | H50 | 1.082315 |
| C24 | C27 | 1.383292 |
| C25 | H51 | 1.082458 |
| C25 | C28 | 1.382525 |
| C26 | C29 | 1.479357 |
| C26 | C30 | 1.340495 |
| C27 | H52 | 1.081993 |
| C27 | C28 | 1.387017 |
| C28 | H53 | 1.081913 |
| C30 | H54 | 1.088271 |
| C31 | H56 | 1.090043 |
| C31 | H55 | 1.084641 |
| C31 | H57 | 1.089338 |
| C32 | H60 | 1.093292 |
| C32 | H59 | 1.086905 |
| C32 | H58 | 1.092566 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10743109 | Eh |
| Nuclear Repulsion | 3261.12235766 | Eh |
| Electronic Energy | -4720.22978875 | Eh |
| One Electron Energy | -8472.86812549 | Eh |
| Two Electron Energy | 3752.63833674 | Eh |
| Potential Energy | -2912.01562554 | Eh |
| Kinetic Energy | 1452.90819445 | Eh |
| Virial Ratio | 2.00426678 | |
| Dispersion correction | -0.033028229 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.35454 | -26.88871 | -0.53417 |
| y | -4.60910 | 5.79986 | 1.19076 |
| z | 2.71941 | -4.19183 | -1.47241 |
| μ [Debye] | 5.00111 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10743109 | Eh |
| Final Single Point Energy | -1459.14045932 | |
| Nuclear Repulsion | 3261.12235766 | Eh |
| Dispersion correction | -0.033028229 | Eh |
Report data
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