GENERAL INFO
| Title: | coumoxystrobin_CONF10_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423236 |
| 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 | 1.358787 |
| O1 | C13 | 1.345936 |
| O2 | C18 | 1.341846 |
| O2 | C21 | 1.416813 |
| O3 | C14 | 1.202414 |
| O4 | C31 | 1.418940 |
| O4 | C29 | 1.335653 |
| O5 | C30 | 1.321502 |
| O5 | C32 | 1.419711 |
| O6 | C29 | 1.205706 |
| C7 | H33 | 1.092288 |
| C7 | C9 | 1.532615 |
| C7 | H34 | 1.089839 |
| C7 | C8 | 1.503850 |
| C8 | C10 | 1.357004 |
| C8 | C14 | 1.461840 |
| C9 | H35 | 1.094601 |
| C9 | C12 | 1.523437 |
| C9 | H36 | 1.095330 |
| C10 | C11 | 1.445800 |
| C10 | C15 | 1.496875 |
| C11 | C13 | 1.390330 |
| C11 | C16 | 1.402439 |
| C12 | H38 | 1.093259 |
| C12 | H37 | 1.092559 |
| C12 | C20 | 1.521861 |
| C13 | C17 | 1.386571 |
| C15 | H39 | 1.085369 |
| C15 | H41 | 1.091212 |
| C15 | H40 | 1.091697 |
| C16 | H42 | 1.081497 |
| C16 | C19 | 1.373507 |
| C17 | H43 | 1.078793 |
| C17 | C18 | 1.385051 |
| C18 | C19 | 1.402174 |
| C19 | H44 | 1.081538 |
| C20 | H47 | 1.090050 |
| C20 | H45 | 1.091338 |
| C20 | H46 | 1.091571 |
| C21 | H48 | 1.094802 |
| C21 | H49 | 1.090730 |
| C21 | C22 | 1.508253 |
| C22 | C23 | 1.397360 |
| C22 | C24 | 1.391234 |
| C23 | C26 | 1.482370 |
| C23 | C25 | 1.393017 |
| C24 | C27 | 1.383762 |
| C24 | H50 | 1.082649 |
| C25 | H51 | 1.082259 |
| C25 | C28 | 1.383357 |
| C26 | C30 | 1.345470 |
| C26 | C29 | 1.472616 |
| C27 | H52 | 1.082026 |
| C27 | C28 | 1.386279 |
| C28 | H53 | 1.081941 |
| C30 | H54 | 1.088757 |
| C31 | H56 | 1.090560 |
| C31 | H55 | 1.090282 |
| C31 | H57 | 1.086870 |
| C32 | H60 | 1.091875 |
| C32 | H59 | 1.091819 |
| C32 | H58 | 1.085199 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10983024 | Eh |
| Nuclear Repulsion | 3272.08526092 | Eh |
| Electronic Energy | -4731.19509117 | Eh |
| One Electron Energy | -8494.57640048 | Eh |
| Two Electron Energy | 3763.38130931 | Eh |
| Potential Energy | -2912.02039641 | Eh |
| Kinetic Energy | 1452.91056616 | Eh |
| Virial Ratio | 2.00426679 | |
| Dispersion correction | -0.032921345 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.63159 | -27.34630 | 0.28529 |
| y | 0.83304 | 0.34191 | 1.17494 |
| z | -11.35011 | 11.18602 | -0.16409 |
| μ [Debye] | 3.10142 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10983024 | Eh |
| Final Single Point Energy | -1459.14275159 | |
| Nuclear Repulsion | 3272.08526092 | Eh |
| Dispersion correction | -0.032921345 | Eh |
Report data
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