GENERAL INFO
| Title: | coumoxystrobin_CONF17_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423209 |
| 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 | 1.359472 |
| O1 | C13 | 1.345929 |
| O2 | C18 | 1.341111 |
| O2 | C21 | 1.417123 |
| O3 | C14 | 1.201916 |
| O4 | C29 | 1.336067 |
| O4 | C31 | 1.418828 |
| O5 | C30 | 1.321341 |
| O5 | C32 | 1.420010 |
| O6 | C29 | 1.205685 |
| C7 | C9 | 1.531902 |
| C7 | H34 | 1.090009 |
| C7 | C8 | 1.504026 |
| C7 | H33 | 1.092232 |
| C8 | C10 | 1.357145 |
| C8 | C14 | 1.461849 |
| C9 | H36 | 1.095292 |
| C9 | H35 | 1.094678 |
| C9 | C12 | 1.523210 |
| C10 | C15 | 1.496886 |
| C10 | C11 | 1.445959 |
| C11 | C13 | 1.390164 |
| C11 | C16 | 1.402508 |
| C12 | C20 | 1.521567 |
| C12 | H37 | 1.092502 |
| C12 | H38 | 1.093313 |
| C13 | C17 | 1.386860 |
| C15 | H40 | 1.091142 |
| C15 | H41 | 1.085272 |
| C15 | H39 | 1.091659 |
| C16 | C19 | 1.373428 |
| C16 | H42 | 1.081471 |
| C17 | H43 | 1.078925 |
| C17 | C18 | 1.385157 |
| C18 | C19 | 1.402318 |
| C19 | H44 | 1.081499 |
| C20 | H47 | 1.091438 |
| C20 | H46 | 1.090030 |
| C20 | H45 | 1.091530 |
| C21 | H48 | 1.094373 |
| C21 | H49 | 1.090743 |
| C21 | C22 | 1.508159 |
| C22 | C24 | 1.391254 |
| C22 | C23 | 1.397783 |
| C23 | C26 | 1.482366 |
| C23 | C25 | 1.393365 |
| C24 | H50 | 1.082692 |
| C24 | C27 | 1.383783 |
| C25 | H51 | 1.082237 |
| C25 | C28 | 1.383436 |
| C26 | C30 | 1.345562 |
| C26 | C29 | 1.472656 |
| C27 | H52 | 1.082057 |
| C27 | C28 | 1.386344 |
| C28 | H53 | 1.081979 |
| C30 | H54 | 1.088770 |
| C31 | H55 | 1.090800 |
| C31 | H57 | 1.090336 |
| C31 | H56 | 1.086848 |
| C32 | H59 | 1.092352 |
| C32 | H58 | 1.090493 |
| C32 | H60 | 1.085042 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.11004820 | Eh |
| Nuclear Repulsion | 3265.64522941 | Eh |
| Electronic Energy | -4724.75527760 | Eh |
| One Electron Energy | -8481.65376576 | Eh |
| Two Electron Energy | 3756.89848816 | Eh |
| Potential Energy | -2912.01965699 | Eh |
| Kinetic Energy | 1452.90960879 | Eh |
| Virial Ratio | 2.00426760 | |
| Dispersion correction | -0.032947575 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.74414 | -28.44911 | 0.29503 |
| y | 0.21231 | 1.02392 | 1.23623 |
| z | -9.71748 | 9.59643 | -0.12104 |
| μ [Debye] | 3.24511 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.1100482 | Eh |
| Final Single Point Energy | -1459.14299577 | |
| Nuclear Repulsion | 3265.64522941 | Eh |
| Dispersion correction | -0.032947575 | Eh |
Report data
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