GENERAL INFO
| Title: | coumoxystrobin_CONF103_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423232 |
| 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 | 1.344853 |
| O1 | C14 | 1.360901 |
| O2 | C18 | 1.341024 |
| O2 | C21 | 1.406664 |
| O3 | C14 | 1.199244 |
| O4 | C29 | 1.335174 |
| O4 | C31 | 1.417695 |
| O5 | C30 | 1.325799 |
| O5 | C32 | 1.412462 |
| O6 | C29 | 1.206645 |
| C7 | H34 | 1.091727 |
| C7 | C8 | 1.501107 |
| C7 | H33 | 1.090632 |
| C7 | C9 | 1.529690 |
| C8 | C14 | 1.464241 |
| C8 | C10 | 1.355574 |
| C9 | H36 | 1.095750 |
| C9 | C12 | 1.522554 |
| C9 | H35 | 1.093841 |
| C10 | C15 | 1.497323 |
| C10 | C11 | 1.446347 |
| C11 | C16 | 1.402588 |
| C11 | C13 | 1.391196 |
| C12 | C20 | 1.521721 |
| C12 | H37 | 1.093703 |
| C12 | H38 | 1.094545 |
| C13 | C17 | 1.388682 |
| C15 | H40 | 1.085255 |
| C15 | H41 | 1.091509 |
| C15 | H39 | 1.091778 |
| C16 | H42 | 1.081654 |
| C16 | C19 | 1.372459 |
| C17 | C18 | 1.384158 |
| C17 | H43 | 1.080752 |
| C18 | C19 | 1.401810 |
| C19 | H44 | 1.081519 |
| C20 | H45 | 1.090046 |
| C20 | H46 | 1.091098 |
| C20 | H47 | 1.091380 |
| C21 | C22 | 1.511114 |
| C21 | H49 | 1.097451 |
| C21 | H48 | 1.091225 |
| C22 | C24 | 1.391887 |
| C22 | C23 | 1.398728 |
| C23 | C26 | 1.479791 |
| C23 | C25 | 1.394313 |
| C24 | H50 | 1.084560 |
| C24 | C27 | 1.383441 |
| C25 | H51 | 1.082166 |
| C25 | C28 | 1.383230 |
| C26 | C29 | 1.469636 |
| C26 | C30 | 1.342660 |
| C27 | C28 | 1.385235 |
| C27 | H52 | 1.081809 |
| C28 | H53 | 1.081825 |
| C30 | H54 | 1.087724 |
| C31 | H56 | 1.087030 |
| C31 | H57 | 1.090445 |
| C31 | H55 | 1.090646 |
| C32 | H60 | 1.093117 |
| C32 | H59 | 1.092693 |
| C32 | H58 | 1.087441 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10348487 | Eh |
| Nuclear Repulsion | 3359.98728523 | Eh |
| Electronic Energy | -4819.09077009 | Eh |
| One Electron Energy | -8670.11294307 | Eh |
| Two Electron Energy | 3851.02217298 | Eh |
| Potential Energy | -2912.03942539 | Eh |
| Kinetic Energy | 1452.93594053 | Eh |
| Virial Ratio | 2.00424488 | |
| Dispersion correction | -0.036401518 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.72217 | -28.97257 | -0.25040 |
| y | -16.84407 | 16.49576 | -0.34831 |
| z | 4.65706 | -3.66426 | 0.99280 |
| μ [Debye] | 2.74897 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10348487 | Eh |
| Final Single Point Energy | -1459.13988638 | |
| Nuclear Repulsion | 3359.98728523 | Eh |
| Dispersion correction | -0.036401518 | Eh |
Report data
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