GENERAL INFO
| Title: | coumoxystrobin_CONF175_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423204 |
| 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 | 1.359128 |
| O1 | C13 | 1.345843 |
| O2 | C18 | 1.342797 |
| O2 | C21 | 1.414579 |
| O3 | C14 | 1.201076 |
| O4 | C29 | 1.328974 |
| O4 | C31 | 1.424183 |
| O5 | C30 | 1.329097 |
| O5 | C32 | 1.413507 |
| O6 | C29 | 1.205365 |
| C7 | H34 | 1.091955 |
| C7 | C9 | 1.529537 |
| C7 | H33 | 1.090621 |
| C7 | C8 | 1.501070 |
| C8 | C10 | 1.356114 |
| C8 | C14 | 1.462689 |
| C9 | C12 | 1.522291 |
| C9 | H35 | 1.093524 |
| C9 | H36 | 1.095341 |
| C10 | C11 | 1.446329 |
| C10 | C15 | 1.496830 |
| C11 | C13 | 1.390429 |
| C11 | C16 | 1.401910 |
| C12 | H37 | 1.093712 |
| C12 | C20 | 1.521405 |
| C12 | H38 | 1.094591 |
| C13 | C17 | 1.387162 |
| C15 | H40 | 1.091533 |
| C15 | H41 | 1.091506 |
| C15 | H39 | 1.085183 |
| C16 | C19 | 1.373422 |
| C16 | H42 | 1.081524 |
| C17 | C18 | 1.385327 |
| C17 | H43 | 1.079632 |
| C18 | C19 | 1.401819 |
| C19 | H44 | 1.081558 |
| C20 | H45 | 1.090063 |
| C20 | H46 | 1.090986 |
| C20 | H47 | 1.091326 |
| C21 | C22 | 1.508170 |
| C21 | H49 | 1.095031 |
| C21 | H48 | 1.090933 |
| C22 | C23 | 1.397351 |
| C22 | C24 | 1.392193 |
| C23 | C26 | 1.480926 |
| C23 | C25 | 1.394000 |
| C24 | H50 | 1.082451 |
| C24 | C27 | 1.382823 |
| C25 | H51 | 1.082503 |
| C25 | C28 | 1.382240 |
| C26 | C29 | 1.479933 |
| C26 | C30 | 1.340866 |
| C27 | H52 | 1.082015 |
| C27 | C28 | 1.387094 |
| C28 | H53 | 1.081902 |
| C30 | H54 | 1.088172 |
| C31 | H55 | 1.089389 |
| C31 | H57 | 1.090138 |
| C31 | H56 | 1.085026 |
| C32 | H58 | 1.092970 |
| C32 | H59 | 1.092688 |
| C32 | H60 | 1.086862 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10963279 | Eh |
| Nuclear Repulsion | 3230.53039646 | Eh |
| Electronic Energy | -4689.64002925 | Eh |
| One Electron Energy | -8411.63896529 | Eh |
| Two Electron Energy | 3721.99893604 | Eh |
| Potential Energy | -2912.03039813 | Eh |
| Kinetic Energy | 1452.92076534 | Eh |
| Virial Ratio | 2.00425960 | |
| Dispersion correction | -0.031837083 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.44325 | -29.98865 | -0.54540 |
| y | 1.88178 | -0.18560 | 1.69618 |
| z | 10.38362 | -11.04851 | -0.66488 |
| μ [Debye] | 4.83381 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10963279 | Eh |
| Final Single Point Energy | -1459.14146987 | |
| Nuclear Repulsion | 3230.53039646 | Eh |
| Dispersion correction | -0.031837083 | Eh |
Report data
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