GENERAL INFO
| Title: | coumoxystrobin_CONF279_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423143 |
| 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 | 1.345949 |
| O1 | C14 | 1.356987 |
| O2 | C18 | 1.341753 |
| O2 | C21 | 1.416646 |
| O3 | C14 | 1.202556 |
| O4 | C31 | 1.418892 |
| O4 | C29 | 1.335387 |
| O5 | C30 | 1.321570 |
| O5 | C32 | 1.420060 |
| O6 | C29 | 1.205706 |
| C7 | H33 | 1.090209 |
| C7 | H34 | 1.091932 |
| C7 | C8 | 1.501341 |
| C7 | C9 | 1.534286 |
| C8 | C14 | 1.462890 |
| C8 | C10 | 1.357341 |
| C9 | H36 | 1.093108 |
| C9 | C12 | 1.530564 |
| C9 | H35 | 1.092135 |
| C10 | C11 | 1.447839 |
| C10 | C15 | 1.497127 |
| C11 | C13 | 1.390417 |
| C11 | C16 | 1.402648 |
| C12 | H38 | 1.092973 |
| C12 | C20 | 1.524922 |
| C12 | H37 | 1.095012 |
| C13 | C17 | 1.386391 |
| C15 | H40 | 1.084438 |
| C15 | H39 | 1.091139 |
| C15 | H41 | 1.091963 |
| C16 | H42 | 1.081313 |
| C16 | C19 | 1.373655 |
| C17 | H43 | 1.078812 |
| C17 | C18 | 1.384961 |
| C18 | C19 | 1.401967 |
| C19 | H44 | 1.081527 |
| C20 | H47 | 1.090699 |
| C20 | H45 | 1.088592 |
| C20 | H46 | 1.091149 |
| C21 | H48 | 1.094912 |
| C21 | H49 | 1.090726 |
| C21 | C22 | 1.508221 |
| C22 | C23 | 1.397613 |
| C22 | C24 | 1.390960 |
| C23 | C26 | 1.482374 |
| C23 | C25 | 1.392990 |
| C24 | C27 | 1.383989 |
| C24 | H50 | 1.082588 |
| C25 | H51 | 1.082328 |
| C25 | C28 | 1.383620 |
| C26 | C30 | 1.345231 |
| C26 | C29 | 1.472768 |
| C27 | H52 | 1.081997 |
| C27 | C28 | 1.386115 |
| C28 | H53 | 1.081942 |
| C30 | H54 | 1.088776 |
| C31 | H57 | 1.090629 |
| C31 | H56 | 1.090341 |
| C31 | H55 | 1.086853 |
| C32 | H60 | 1.091952 |
| C32 | H59 | 1.092284 |
| C32 | H58 | 1.085677 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10622483 | Eh |
| Nuclear Repulsion | 3293.52020136 | Eh |
| Electronic Energy | -4752.62642618 | Eh |
| One Electron Energy | -8537.42667741 | Eh |
| Two Electron Energy | 3784.80025123 | Eh |
| Potential Energy | -2912.01538046 | Eh |
| Kinetic Energy | 1452.90915564 | Eh |
| Virial Ratio | 2.00426528 | |
| Dispersion correction | -0.034154866 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.61547 | -25.28487 | 0.33061 |
| y | 3.69602 | -2.53095 | 1.16507 |
| z | -9.19755 | 9.12958 | -0.06797 |
| μ [Debye] | 3.08314 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10622483 | Eh |
| Final Single Point Energy | -1459.14037969 | |
| Nuclear Repulsion | 3293.52020136 | Eh |
| Dispersion correction | -0.034154866 | Eh |
Report data
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