GENERAL INFO
| Title: | coumoxystrobin_CONF119_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423223 |
| 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 | 1.361300 |
| O1 | C13 | 1.344896 |
| O2 | C21 | 1.406464 |
| O2 | C18 | 1.340782 |
| O3 | C14 | 1.198818 |
| O4 | C29 | 1.335000 |
| O4 | C31 | 1.417737 |
| O5 | C30 | 1.325881 |
| O5 | C32 | 1.412486 |
| O6 | C29 | 1.206225 |
| C7 | H34 | 1.091012 |
| C7 | H33 | 1.091900 |
| C7 | C9 | 1.529350 |
| C7 | C8 | 1.501230 |
| C8 | C14 | 1.463541 |
| C8 | C10 | 1.355200 |
| C9 | H35 | 1.095255 |
| C9 | H36 | 1.093085 |
| C9 | C12 | 1.523081 |
| C10 | C15 | 1.497153 |
| C10 | C11 | 1.446590 |
| C11 | C13 | 1.391355 |
| C11 | C16 | 1.402283 |
| C12 | H37 | 1.094651 |
| C12 | H38 | 1.093763 |
| C12 | C20 | 1.521398 |
| C13 | C17 | 1.389124 |
| C15 | H41 | 1.091341 |
| C15 | H40 | 1.085215 |
| C15 | H39 | 1.091926 |
| C16 | H42 | 1.081759 |
| C16 | C19 | 1.372675 |
| C17 | H43 | 1.080853 |
| C17 | C18 | 1.384466 |
| C18 | C19 | 1.401505 |
| C19 | H44 | 1.081632 |
| C20 | H47 | 1.091156 |
| C20 | H46 | 1.090050 |
| C20 | H45 | 1.090945 |
| C21 | H48 | 1.091212 |
| C21 | H49 | 1.097250 |
| C21 | C22 | 1.510741 |
| C22 | C24 | 1.391750 |
| C22 | C23 | 1.398308 |
| C23 | C26 | 1.479702 |
| C23 | C25 | 1.394206 |
| C24 | H50 | 1.084563 |
| C24 | C27 | 1.383611 |
| C25 | H51 | 1.082160 |
| C25 | C28 | 1.383290 |
| C26 | C29 | 1.469638 |
| C26 | C30 | 1.342087 |
| C27 | H52 | 1.081803 |
| C27 | C28 | 1.385141 |
| C28 | H53 | 1.081810 |
| C30 | H54 | 1.087663 |
| C31 | H56 | 1.090530 |
| C31 | H55 | 1.086925 |
| C31 | H57 | 1.090628 |
| C32 | H58 | 1.087237 |
| C32 | H59 | 1.092542 |
| C32 | H60 | 1.093239 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10397317 | Eh |
| Nuclear Repulsion | 3325.27941974 | Eh |
| Electronic Energy | -4784.38339291 | Eh |
| One Electron Energy | -8600.76250160 | Eh |
| Two Electron Energy | 3816.37910869 | Eh |
| Potential Energy | -2912.04493331 | Eh |
| Kinetic Energy | 1452.94096014 | Eh |
| Virial Ratio | 2.00424175 | |
| Dispersion correction | -0.035553965 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.49024 | -33.82901 | -0.33877 |
| y | -7.13397 | 6.63428 | -0.49968 |
| z | 5.95474 | -5.03662 | 0.91812 |
| μ [Debye] | 2.79296 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10397317 | Eh |
| Final Single Point Energy | -1459.13952713 | |
| Nuclear Repulsion | 3325.27941974 | Eh |
| Dispersion correction | -0.035553965 | Eh |
Report data
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