GENERAL INFO
| Title: | coumoxystrobin_CONF61_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423121 |
| 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 | 1.346085 |
| O1 | C14 | 1.357701 |
| O2 | C18 | 1.341652 |
| O2 | C21 | 1.416226 |
| O3 | C14 | 1.202444 |
| O4 | C31 | 1.419166 |
| O4 | C29 | 1.335831 |
| O5 | C30 | 1.321892 |
| O5 | C32 | 1.419516 |
| O6 | C29 | 1.205659 |
| C7 | H33 | 1.090659 |
| C7 | H34 | 1.090847 |
| C7 | C8 | 1.502458 |
| C7 | C9 | 1.533195 |
| C8 | C14 | 1.463398 |
| C8 | C10 | 1.357557 |
| C9 | H36 | 1.094230 |
| C9 | H35 | 1.092806 |
| C9 | C12 | 1.523358 |
| C10 | C11 | 1.447810 |
| C10 | C15 | 1.497127 |
| C11 | C13 | 1.390107 |
| C11 | C16 | 1.402479 |
| C12 | H37 | 1.093709 |
| C12 | H38 | 1.094999 |
| C12 | C20 | 1.521992 |
| C13 | C17 | 1.386711 |
| C15 | H41 | 1.084433 |
| C15 | H40 | 1.091387 |
| C15 | H39 | 1.091590 |
| C16 | H42 | 1.081346 |
| C16 | C19 | 1.373525 |
| C17 | H43 | 1.078927 |
| C17 | C18 | 1.385079 |
| C18 | C19 | 1.402013 |
| C19 | H44 | 1.081541 |
| C20 | H47 | 1.091172 |
| C20 | H46 | 1.091041 |
| C20 | H45 | 1.090128 |
| C21 | H48 | 1.094990 |
| C21 | H49 | 1.090847 |
| C21 | C22 | 1.508104 |
| C22 | C23 | 1.397419 |
| C22 | C24 | 1.390965 |
| C23 | C26 | 1.482316 |
| C23 | C25 | 1.392778 |
| C24 | C27 | 1.384070 |
| C24 | H50 | 1.082558 |
| C25 | H51 | 1.082305 |
| C25 | C28 | 1.383621 |
| C26 | C30 | 1.345133 |
| C26 | C29 | 1.472365 |
| C27 | H52 | 1.082005 |
| C27 | C28 | 1.386068 |
| C28 | H53 | 1.081922 |
| C30 | H54 | 1.088769 |
| C31 | H55 | 1.090738 |
| C31 | H57 | 1.090435 |
| C31 | H56 | 1.086980 |
| C32 | H59 | 1.092437 |
| C32 | H58 | 1.092578 |
| C32 | H60 | 1.086043 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.11034623 | Eh |
| Nuclear Repulsion | 3258.54211561 | Eh |
| Electronic Energy | -4717.65246184 | Eh |
| One Electron Energy | -8467.43373798 | Eh |
| Two Electron Energy | 3749.78127614 | Eh |
| Potential Energy | -2912.01432941 | Eh |
| Kinetic Energy | 1452.90398318 | Eh |
| Virial Ratio | 2.00427170 | |
| Dispersion correction | -0.032817522 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.30086 | -28.98420 | 0.31666 |
| y | 3.16024 | -1.99274 | 1.16750 |
| z | -9.57823 | 9.53105 | -0.04717 |
| μ [Debye] | 3.07711 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.11034623 | Eh |
| Final Single Point Energy | -1459.14316375 | |
| Nuclear Repulsion | 3258.54211561 | Eh |
| Dispersion correction | -0.032817522 | Eh |
Report data
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