GENERAL INFO
| Title: | coumoxystrobin_CONF7_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423114 |
| 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 | 1.358243 |
| O1 | C13 | 1.345542 |
| O2 | C18 | 1.341618 |
| O2 | C21 | 1.416960 |
| O3 | C14 | 1.202939 |
| O4 | C31 | 1.419099 |
| O4 | C29 | 1.335479 |
| O5 | C30 | 1.321439 |
| O5 | C32 | 1.420117 |
| O6 | C29 | 1.205728 |
| C7 | H33 | 1.092649 |
| C7 | H34 | 1.089271 |
| C7 | C8 | 1.504972 |
| C7 | C9 | 1.534186 |
| C8 | C10 | 1.357864 |
| C8 | C14 | 1.461426 |
| C9 | H36 | 1.093871 |
| C9 | C12 | 1.526088 |
| C9 | H35 | 1.094767 |
| C10 | C11 | 1.446003 |
| C10 | C15 | 1.497147 |
| C11 | C13 | 1.390127 |
| C11 | C16 | 1.402694 |
| C12 | H38 | 1.093281 |
| C12 | C20 | 1.522213 |
| C12 | H37 | 1.093720 |
| C13 | C17 | 1.386407 |
| C15 | H40 | 1.085437 |
| C15 | H39 | 1.090971 |
| C15 | H41 | 1.091790 |
| C16 | H42 | 1.081489 |
| C16 | C19 | 1.373643 |
| C17 | H43 | 1.078764 |
| C17 | C18 | 1.384994 |
| C18 | C19 | 1.402442 |
| C19 | H44 | 1.081531 |
| C20 | H45 | 1.091833 |
| C20 | H46 | 1.090242 |
| C20 | H47 | 1.088548 |
| C21 | H48 | 1.094779 |
| C21 | H49 | 1.090711 |
| C21 | C22 | 1.508295 |
| C22 | C23 | 1.397686 |
| C22 | C24 | 1.391098 |
| C23 | C26 | 1.482676 |
| C23 | C25 | 1.393028 |
| C24 | C27 | 1.383898 |
| C24 | H50 | 1.082651 |
| C25 | H51 | 1.082266 |
| C25 | C28 | 1.383542 |
| C26 | C30 | 1.345332 |
| C26 | C29 | 1.472639 |
| C27 | H52 | 1.082045 |
| C27 | C28 | 1.386196 |
| C28 | H53 | 1.081947 |
| C30 | H54 | 1.088725 |
| C31 | H57 | 1.090597 |
| C31 | H56 | 1.090288 |
| C31 | H55 | 1.086838 |
| C32 | H60 | 1.092087 |
| C32 | H59 | 1.091602 |
| C32 | H58 | 1.085109 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10903619 | Eh |
| Nuclear Repulsion | 3279.48726990 | Eh |
| Electronic Energy | -4738.59630609 | Eh |
| One Electron Energy | -8509.37455012 | Eh |
| Two Electron Energy | 3770.77824403 | Eh |
| Potential Energy | -2912.01396169 | Eh |
| Kinetic Energy | 1452.90492550 | Eh |
| Virial Ratio | 2.00427014 | |
| Dispersion correction | -0.033434021 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.10856 | -26.86109 | 0.24747 |
| y | -1.33183 | 2.59554 | 1.26371 |
| z | -9.32291 | 9.24005 | -0.08286 |
| μ [Debye] | 3.27988 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10903619 | Eh |
| Final Single Point Energy | -1459.14247021 | |
| Nuclear Repulsion | 3279.4872699 | Eh |
| Dispersion correction | -0.033434021 | Eh |
Report data
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