GENERAL INFO
| Title: | coumoxystrobin_CONF222_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423179 |
| 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 | 1.358988 |
| O1 | C13 | 1.345571 |
| O2 | C18 | 1.343198 |
| O2 | C21 | 1.414856 |
| O3 | C14 | 1.200985 |
| O4 | C29 | 1.329078 |
| O4 | C31 | 1.424483 |
| O5 | C30 | 1.328945 |
| O5 | C32 | 1.413319 |
| O6 | C29 | 1.205276 |
| C7 | H33 | 1.090791 |
| C7 | C8 | 1.502762 |
| C7 | H34 | 1.091060 |
| C7 | C9 | 1.533212 |
| C8 | C10 | 1.357217 |
| C8 | C14 | 1.464129 |
| C9 | H35 | 1.092561 |
| C9 | H36 | 1.094268 |
| C9 | C12 | 1.522820 |
| C10 | C15 | 1.497422 |
| C10 | C11 | 1.448543 |
| C11 | C16 | 1.402179 |
| C11 | C13 | 1.390335 |
| C12 | H37 | 1.093695 |
| C12 | H38 | 1.094889 |
| C12 | C20 | 1.521897 |
| C13 | C17 | 1.387741 |
| C15 | H41 | 1.091266 |
| C15 | H39 | 1.084483 |
| C15 | H40 | 1.091569 |
| C16 | H42 | 1.081337 |
| C16 | C19 | 1.373891 |
| C17 | C18 | 1.385191 |
| C17 | H43 | 1.079685 |
| C18 | C19 | 1.401736 |
| C19 | H44 | 1.081515 |
| C20 | H46 | 1.091256 |
| C20 | H45 | 1.090944 |
| C20 | H47 | 1.090122 |
| C21 | H49 | 1.094789 |
| C21 | C22 | 1.508275 |
| C21 | H48 | 1.091162 |
| C22 | C23 | 1.396909 |
| C22 | C24 | 1.392151 |
| C23 | C25 | 1.393650 |
| C23 | C26 | 1.481555 |
| C24 | H50 | 1.082358 |
| C24 | C27 | 1.382875 |
| C25 | C28 | 1.382120 |
| C25 | H51 | 1.082442 |
| C26 | C29 | 1.479248 |
| C26 | C30 | 1.340617 |
| C27 | H52 | 1.081929 |
| C27 | C28 | 1.387256 |
| C28 | H53 | 1.081861 |
| C30 | H54 | 1.088193 |
| C31 | H57 | 1.090075 |
| C31 | H56 | 1.084589 |
| C31 | H55 | 1.088981 |
| C32 | H58 | 1.092798 |
| C32 | H60 | 1.086852 |
| C32 | H59 | 1.092341 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10848788 | Eh |
| Nuclear Repulsion | 3252.63580001 | Eh |
| Electronic Energy | -4711.74428789 | Eh |
| One Electron Energy | -8455.86613044 | Eh |
| Two Electron Energy | 3744.12184255 | Eh |
| Potential Energy | -2912.01789418 | Eh |
| Kinetic Energy | 1452.90940629 | Eh |
| Virial Ratio | 2.00426667 | |
| Dispersion correction | -0.032745426 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.21059 | -29.60268 | -0.39209 |
| y | -3.48160 | 4.53298 | 1.05137 |
| z | 0.11079 | -1.63460 | -1.52382 |
| μ [Debye] | 4.81007 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10848788 | Eh |
| Final Single Point Energy | -1459.14123331 | |
| Nuclear Repulsion | 3252.63580001 | Eh |
| Dispersion correction | -0.032745426 | Eh |
Report data
This HTML file
