GENERAL INFO
| Title: | coumoxystrobin_CONF116_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423224 |
| 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 | 1.358110 |
| O1 | C13 | 1.346034 |
| O2 | C18 | 1.341751 |
| O2 | C21 | 1.416777 |
| O3 | C14 | 1.202913 |
| O4 | C31 | 1.418974 |
| O4 | C29 | 1.335531 |
| O5 | C30 | 1.321683 |
| O5 | C32 | 1.419843 |
| O6 | C29 | 1.205678 |
| C7 | H33 | 1.092839 |
| C7 | H34 | 1.089736 |
| C7 | C8 | 1.503564 |
| C7 | C9 | 1.534589 |
| C8 | C14 | 1.462209 |
| C8 | C10 | 1.356764 |
| C9 | C12 | 1.531809 |
| C9 | H35 | 1.093242 |
| C9 | H36 | 1.095151 |
| C10 | C11 | 1.445773 |
| C10 | C15 | 1.496705 |
| C11 | C13 | 1.390387 |
| C11 | C16 | 1.402586 |
| C12 | C20 | 1.524422 |
| C12 | H37 | 1.092882 |
| C12 | H38 | 1.092508 |
| C13 | C17 | 1.386445 |
| C15 | H39 | 1.085461 |
| C15 | H41 | 1.091098 |
| C15 | H40 | 1.091856 |
| C16 | H42 | 1.081512 |
| C16 | C19 | 1.373676 |
| C17 | H43 | 1.078751 |
| C17 | C18 | 1.385017 |
| C18 | C19 | 1.402376 |
| C19 | H44 | 1.081547 |
| C20 | H45 | 1.091737 |
| C20 | H46 | 1.088693 |
| C20 | H47 | 1.090346 |
| C21 | H48 | 1.094873 |
| C21 | H49 | 1.090760 |
| C21 | C22 | 1.508275 |
| C22 | C23 | 1.397487 |
| C22 | C24 | 1.391066 |
| C23 | C26 | 1.482474 |
| C23 | C25 | 1.392955 |
| C24 | C27 | 1.383945 |
| C24 | H50 | 1.082594 |
| C25 | H51 | 1.082293 |
| C25 | C28 | 1.383504 |
| C26 | C30 | 1.345233 |
| C26 | C29 | 1.472519 |
| C27 | H52 | 1.081998 |
| C27 | C28 | 1.386137 |
| C28 | H53 | 1.081924 |
| C30 | H54 | 1.088783 |
| C31 | H55 | 1.090637 |
| C31 | H57 | 1.090332 |
| C31 | H56 | 1.086870 |
| C32 | H60 | 1.092145 |
| C32 | H59 | 1.092175 |
| C32 | H58 | 1.085544 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10633017 | Eh |
| Nuclear Repulsion | 3298.50110665 | Eh |
| Electronic Energy | -4757.60743682 | Eh |
| One Electron Energy | -8547.42540810 | Eh |
| Two Electron Energy | 3789.81797128 | Eh |
| Potential Energy | -2912.01057386 | Eh |
| Kinetic Energy | 1452.90424368 | Eh |
| Virial Ratio | 2.00426875 | |
| Dispersion correction | -0.034156791 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.82101 | -24.50361 | 0.31740 |
| y | 2.42918 | -1.25923 | 1.16995 |
| z | -9.65823 | 9.57869 | -0.07954 |
| μ [Debye] | 3.08790 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10633017 | Eh |
| Final Single Point Energy | -1459.14048697 | |
| Nuclear Repulsion | 3298.50110665 | Eh |
| Dispersion correction | -0.034156791 | Eh |
Report data
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