GENERAL INFO
| Title: | coumoxystrobin_CONF345_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423134 |
| 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 | C13 | 1.345542 |
| O1 | C14 | 1.358622 |
| O2 | C21 | 1.414562 |
| O2 | C18 | 1.342885 |
| O3 | C14 | 1.200985 |
| O4 | C31 | 1.424203 |
| O4 | C29 | 1.329413 |
| O5 | C32 | 1.413297 |
| O5 | C30 | 1.328822 |
| O6 | C29 | 1.205413 |
| C7 | C8 | 1.502627 |
| C7 | H34 | 1.089902 |
| C7 | H33 | 1.091315 |
| C7 | C9 | 1.535241 |
| C8 | C14 | 1.465197 |
| C8 | C10 | 1.357251 |
| C9 | C12 | 1.525686 |
| C9 | H36 | 1.090981 |
| C9 | H35 | 1.094258 |
| C10 | C11 | 1.448143 |
| C10 | C15 | 1.496798 |
| C11 | C16 | 1.402217 |
| C11 | C13 | 1.389982 |
| C12 | H38 | 1.092875 |
| C12 | C20 | 1.522827 |
| C12 | H37 | 1.094273 |
| C13 | C17 | 1.387276 |
| C15 | H39 | 1.091203 |
| C15 | H41 | 1.083998 |
| C15 | H40 | 1.091739 |
| C16 | C19 | 1.373405 |
| C16 | H42 | 1.081362 |
| C17 | C18 | 1.385192 |
| C17 | H43 | 1.079723 |
| C18 | C19 | 1.401831 |
| C19 | H44 | 1.081585 |
| C20 | H47 | 1.090317 |
| C20 | H45 | 1.090692 |
| C20 | H46 | 1.091337 |
| C21 | C22 | 1.508187 |
| C21 | H49 | 1.095063 |
| C21 | H48 | 1.090927 |
| C22 | C24 | 1.392309 |
| C22 | C23 | 1.397323 |
| C23 | C26 | 1.481149 |
| C23 | C25 | 1.393961 |
| C24 | H50 | 1.082502 |
| C24 | C27 | 1.382742 |
| C25 | H51 | 1.082486 |
| C25 | C28 | 1.382219 |
| C26 | C30 | 1.341004 |
| C26 | C29 | 1.479546 |
| C27 | H52 | 1.082013 |
| C27 | C28 | 1.387174 |
| C28 | H53 | 1.081887 |
| C30 | H54 | 1.088190 |
| C31 | H56 | 1.085173 |
| C31 | H57 | 1.090299 |
| C31 | H55 | 1.089565 |
| C32 | H60 | 1.086925 |
| C32 | H59 | 1.092711 |
| C32 | H58 | 1.093032 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10699921 | Eh |
| Nuclear Repulsion | 3264.81232205 | Eh |
| Electronic Energy | -4723.91932125 | Eh |
| One Electron Energy | -8480.16043230 | Eh |
| Two Electron Energy | 3756.24111105 | Eh |
| Potential Energy | -2912.01902475 | Eh |
| Kinetic Energy | 1452.91202555 | Eh |
| Virial Ratio | 2.00426383 | |
| Dispersion correction | -0.033299652 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.94839 | -27.51495 | -0.56656 |
| y | 5.50749 | -3.76741 | 1.74009 |
| z | 9.03448 | -9.53602 | -0.50153 |
| μ [Debye] | 4.82301 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10699921 | Eh |
| Final Single Point Energy | -1459.14029886 | |
| Nuclear Repulsion | 3264.81232205 | Eh |
| Dispersion correction | -0.033299652 | Eh |
Report data
This HTML file
