GENERAL INFO
| Title: | coumoxystrobin_CONF244_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423163 |
| 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 | 1.358511 |
| O1 | C13 | 1.345444 |
| O2 | C18 | 1.343156 |
| O2 | C21 | 1.414081 |
| O3 | C14 | 1.200983 |
| O4 | C31 | 1.424464 |
| O4 | C29 | 1.329601 |
| O5 | C30 | 1.328950 |
| O5 | C32 | 1.413604 |
| O6 | C29 | 1.205343 |
| C7 | C9 | 1.530829 |
| C7 | C8 | 1.500586 |
| C7 | H34 | 1.092005 |
| C7 | H33 | 1.090184 |
| C8 | C14 | 1.462644 |
| C8 | C10 | 1.355992 |
| C9 | H36 | 1.094200 |
| C9 | C12 | 1.525557 |
| C9 | H35 | 1.093404 |
| C10 | C15 | 1.497008 |
| C10 | C11 | 1.446956 |
| C11 | C16 | 1.401874 |
| C11 | C13 | 1.390498 |
| C12 | C20 | 1.522720 |
| C12 | H37 | 1.094775 |
| C12 | H38 | 1.093043 |
| C13 | C17 | 1.387306 |
| C15 | H40 | 1.091272 |
| C15 | H41 | 1.085257 |
| C15 | H39 | 1.091699 |
| C16 | H42 | 1.081484 |
| C16 | C19 | 1.373678 |
| C17 | C18 | 1.385422 |
| C17 | H43 | 1.080029 |
| C18 | C19 | 1.401571 |
| C19 | H44 | 1.081558 |
| C20 | H47 | 1.090209 |
| C20 | H46 | 1.090159 |
| C20 | H45 | 1.091020 |
| C21 | C22 | 1.508596 |
| C21 | H49 | 1.094983 |
| C21 | H48 | 1.091360 |
| C22 | C23 | 1.396858 |
| C22 | C24 | 1.391564 |
| C23 | C26 | 1.481265 |
| C23 | C25 | 1.392920 |
| C24 | H50 | 1.082363 |
| C24 | C27 | 1.383601 |
| C25 | H51 | 1.082545 |
| C25 | C28 | 1.382675 |
| C26 | C29 | 1.478177 |
| C26 | C30 | 1.340406 |
| C27 | H52 | 1.082000 |
| C27 | C28 | 1.386995 |
| C28 | H53 | 1.081906 |
| C30 | H54 | 1.088215 |
| C31 | H57 | 1.085373 |
| C31 | H56 | 1.089695 |
| C31 | H55 | 1.090169 |
| C32 | H59 | 1.093004 |
| C32 | H60 | 1.092720 |
| C32 | H58 | 1.086912 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10831472 | Eh |
| Nuclear Repulsion | 3229.33094255 | Eh |
| Electronic Energy | -4688.43925728 | Eh |
| One Electron Energy | -8409.26893822 | Eh |
| Two Electron Energy | 3720.82968095 | Eh |
| Potential Energy | -2912.02846691 | Eh |
| Kinetic Energy | 1452.92015218 | Eh |
| Virial Ratio | 2.00425912 | |
| Dispersion correction | -0.032036213 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.91997 | -29.54044 | -0.62047 |
| y | -0.32043 | 1.90751 | 1.58708 |
| z | 8.34539 | -9.19979 | -0.85440 |
| μ [Debye] | 4.84530 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10831472 | Eh |
| Final Single Point Energy | -1459.14035094 | |
| Nuclear Repulsion | 3229.33094255 | Eh |
| Dispersion correction | -0.032036213 | Eh |
Report data
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