GENERAL INFO
| Title: | coumoxystrobin_CONF77_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/422902 |
| 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 | 1.354698 |
| O1 | C13 | 1.349926 |
| O2 | C21 | 1.413335 |
| O2 | C18 | 1.340899 |
| O3 | C14 | 1.209516 |
| O4 | C31 | 1.424391 |
| O4 | C29 | 1.327898 |
| O5 | C32 | 1.424680 |
| O5 | C30 | 1.322307 |
| O6 | C29 | 1.213916 |
| C7 | H34 | 1.090958 |
| C7 | H33 | 1.091801 |
| C7 | C8 | 1.501695 |
| C7 | C9 | 1.529776 |
| C8 | C14 | 1.454174 |
| C8 | C10 | 1.359519 |
| C9 | C12 | 1.522969 |
| C9 | H36 | 1.095186 |
| C9 | H35 | 1.094543 |
| C10 | C15 | 1.493865 |
| C10 | C11 | 1.446203 |
| C11 | C13 | 1.390200 |
| C11 | C16 | 1.402855 |
| C12 | H38 | 1.094528 |
| C12 | H37 | 1.094365 |
| C12 | C20 | 1.521000 |
| C13 | C17 | 1.387590 |
| C15 | H39 | 1.085618 |
| C15 | H41 | 1.091904 |
| C15 | H40 | 1.092063 |
| C16 | H42 | 1.081570 |
| C16 | C19 | 1.373610 |
| C17 | H43 | 1.081552 |
| C17 | C18 | 1.386451 |
| C18 | C19 | 1.401927 |
| C19 | H44 | 1.082579 |
| C20 | H46 | 1.091215 |
| C20 | H47 | 1.091932 |
| C20 | H45 | 1.092179 |
| C21 | H48 | 1.095395 |
| C21 | H49 | 1.091272 |
| C21 | C22 | 1.511278 |
| C22 | C23 | 1.400287 |
| C22 | C24 | 1.394795 |
| C23 | C25 | 1.397570 |
| C23 | C26 | 1.482420 |
| C24 | H50 | 1.084284 |
| C24 | C27 | 1.383704 |
| C25 | H51 | 1.083360 |
| C25 | C28 | 1.383658 |
| C26 | C29 | 1.468727 |
| C26 | C30 | 1.343638 |
| C27 | H52 | 1.082459 |
| C27 | C28 | 1.387760 |
| C28 | H53 | 1.082451 |
| C30 | H54 | 1.087582 |
| C31 | H57 | 1.091829 |
| C31 | H56 | 1.087373 |
| C31 | H55 | 1.090279 |
| C32 | H59 | 1.091528 |
| C32 | H58 | 1.091630 |
| C32 | H60 | 1.087074 |
Solvation input
| CPCM Dielectric | -0.04483590Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.13497502 | Eh |
| Nuclear Repulsion | 3327.23474919 | Eh |
| Electronic Energy | -4786.36972421 | Eh |
| One Electron Energy | -8606.18874898 | Eh |
| Two Electron Energy | 3819.81902477 | Eh |
| Potential Energy | -2911.97603534 | Eh |
| Kinetic Energy | 1452.84106032 | Eh |
| Virial Ratio | 2.00433214 | |
| Dispersion correction | -0.035407348 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.33945 | -31.01947 | -1.68002 |
| y | 0.57850 | -2.35104 | -1.77254 |
| z | 11.30742 | -10.03716 | 1.27026 |
| μ [Debye] | 6.99707 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.13497502 | Eh |
| Final Single Point Energy | -1459.17038237 | |
| CPCM Dielectric | -0.0448359 | Eh |
| Nuclear Repulsion | 3327.23474919 | Eh |
| Dispersion correction | -0.035407348 | Eh |
Report data
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