GENERAL INFO
| Title: | coumoxystrobin_CONF94_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423095 |
| 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 | 1.358877 |
| O1 | C13 | 1.346400 |
| O2 | C18 | 1.341995 |
| O2 | C21 | 1.415722 |
| O3 | C14 | 1.202080 |
| O4 | C29 | 1.335159 |
| O4 | C31 | 1.418879 |
| O5 | C30 | 1.322439 |
| O5 | C32 | 1.419961 |
| O6 | C29 | 1.205599 |
| C7 | C8 | 1.501374 |
| C7 | H34 | 1.092119 |
| C7 | H33 | 1.089959 |
| C7 | C9 | 1.530779 |
| C8 | C10 | 1.356524 |
| C8 | C14 | 1.462135 |
| C9 | C12 | 1.525730 |
| C9 | H35 | 1.093630 |
| C9 | H36 | 1.094178 |
| C10 | C15 | 1.497039 |
| C10 | C11 | 1.446614 |
| C11 | C13 | 1.390599 |
| C11 | C16 | 1.402191 |
| C12 | H37 | 1.094745 |
| C12 | H38 | 1.092943 |
| C12 | C20 | 1.523022 |
| C13 | C17 | 1.386974 |
| C15 | H39 | 1.091323 |
| C15 | H40 | 1.085304 |
| C15 | H41 | 1.091586 |
| C16 | H42 | 1.081510 |
| C16 | C19 | 1.373601 |
| C17 | H43 | 1.079360 |
| C17 | C18 | 1.385375 |
| C18 | C19 | 1.402133 |
| C19 | H44 | 1.081529 |
| C20 | H45 | 1.091075 |
| C20 | H47 | 1.090166 |
| C20 | H46 | 1.090156 |
| C21 | H48 | 1.095054 |
| C21 | H49 | 1.091016 |
| C21 | C22 | 1.507755 |
| C22 | C23 | 1.397345 |
| C22 | C24 | 1.390730 |
| C23 | C26 | 1.483017 |
| C23 | C25 | 1.392529 |
| C24 | H50 | 1.082533 |
| C24 | C27 | 1.384246 |
| C25 | H51 | 1.082377 |
| C25 | C28 | 1.383733 |
| C26 | C30 | 1.344441 |
| C26 | C29 | 1.472198 |
| C27 | H52 | 1.082022 |
| C27 | C28 | 1.386007 |
| C28 | H53 | 1.081907 |
| C30 | H54 | 1.088635 |
| C31 | H55 | 1.091137 |
| C31 | H57 | 1.090749 |
| C31 | H56 | 1.087210 |
| C32 | H58 | 1.092054 |
| C32 | H59 | 1.091934 |
| C32 | H60 | 1.085507 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.11016340 | Eh |
| Nuclear Repulsion | 3222.92803057 | Eh |
| Electronic Energy | -4682.03819397 | Eh |
| One Electron Energy | -8396.21704164 | Eh |
| Two Electron Energy | 3714.17884767 | Eh |
| Potential Energy | -2912.01437496 | Eh |
| Kinetic Energy | 1452.90421156 | Eh |
| Virial Ratio | 2.00427141 | |
| Dispersion correction | -0.032100691 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.77312 | -33.46942 | 0.30370 |
| y | -4.26281 | 5.45978 | 1.19696 |
| z | 0.97497 | -0.79199 | 0.18298 |
| μ [Debye] | 3.17311 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.1101634 | Eh |
| Final Single Point Energy | -1459.14226409 | |
| Nuclear Repulsion | 3222.92803057 | Eh |
| Dispersion correction | -0.032100691 | Eh |
Report data
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