GENERAL INFO
| Title: | coumoxystrobin_CONF85_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423102 |
| 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 | 1.359659 |
| O1 | C13 | 1.346536 |
| O2 | C18 | 1.341020 |
| O2 | C21 | 1.417083 |
| O3 | C14 | 1.201921 |
| O4 | C29 | 1.335843 |
| O4 | C31 | 1.418650 |
| O5 | C30 | 1.321227 |
| O5 | C32 | 1.420163 |
| O6 | C29 | 1.205781 |
| C7 | H33 | 1.091115 |
| C7 | C9 | 1.530689 |
| C7 | C8 | 1.501153 |
| C7 | H34 | 1.090746 |
| C8 | C10 | 1.356518 |
| C8 | C14 | 1.461673 |
| C9 | C12 | 1.524861 |
| C9 | H36 | 1.095355 |
| C9 | H35 | 1.092554 |
| C10 | C15 | 1.497004 |
| C10 | C11 | 1.446212 |
| C11 | C13 | 1.390453 |
| C11 | C16 | 1.402226 |
| C12 | C20 | 1.523002 |
| C12 | H37 | 1.092805 |
| C12 | H38 | 1.093885 |
| C13 | C17 | 1.386680 |
| C15 | H39 | 1.091339 |
| C15 | H40 | 1.085406 |
| C15 | H41 | 1.091573 |
| C16 | H42 | 1.081511 |
| C16 | C19 | 1.373430 |
| C17 | H43 | 1.078999 |
| C17 | C18 | 1.385281 |
| C18 | C19 | 1.402164 |
| C19 | H44 | 1.081495 |
| C20 | H45 | 1.090630 |
| C20 | H46 | 1.090076 |
| C20 | H47 | 1.091942 |
| C21 | H48 | 1.094258 |
| C21 | H49 | 1.090797 |
| C21 | C22 | 1.507904 |
| C22 | C24 | 1.391302 |
| C22 | C23 | 1.397892 |
| C23 | C26 | 1.482595 |
| C23 | C25 | 1.393568 |
| C24 | C27 | 1.383856 |
| C24 | H50 | 1.082635 |
| C25 | H51 | 1.082247 |
| C25 | C28 | 1.383313 |
| C26 | C29 | 1.472155 |
| C26 | C30 | 1.345725 |
| C27 | C28 | 1.386307 |
| C27 | H52 | 1.082028 |
| C28 | H53 | 1.081965 |
| C30 | H54 | 1.088663 |
| C31 | H55 | 1.090704 |
| C31 | H57 | 1.090262 |
| C31 | H56 | 1.086788 |
| C32 | H59 | 1.090200 |
| C32 | H60 | 1.092299 |
| C32 | H58 | 1.085123 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.11016173 | Eh |
| Nuclear Repulsion | 3229.80913985 | Eh |
| Electronic Energy | -4688.91930158 | Eh |
| One Electron Energy | -8409.94102971 | Eh |
| Two Electron Energy | 3721.02172813 | Eh |
| Potential Energy | -2912.02107132 | Eh |
| Kinetic Energy | 1452.91090959 | Eh |
| Virial Ratio | 2.00426678 | |
| Dispersion correction | -0.032461053 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.20737 | -34.86582 | 0.34155 |
| y | -1.73006 | 2.92082 | 1.19076 |
| z | 2.82543 | -2.72692 | 0.09851 |
| μ [Debye] | 3.15867 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.11016173 | Eh |
| Final Single Point Energy | -1459.14262279 | |
| Nuclear Repulsion | 3229.80913985 | Eh |
| Dispersion correction | -0.032461053 | Eh |
Report data
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