GENERAL INFO
| Title: | coumoxystrobin_CONF341_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/422746 |
| 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 | 1.353690 |
| O1 | C14 | 1.356222 |
| O2 | C18 | 1.343745 |
| O2 | C21 | 1.416284 |
| O3 | C14 | 1.213103 |
| O4 | C31 | 1.426655 |
| O4 | C29 | 1.330348 |
| O5 | C30 | 1.324993 |
| O5 | C32 | 1.425883 |
| O6 | C29 | 1.215714 |
| C7 | C8 | 1.501899 |
| C7 | H34 | 1.090231 |
| C7 | C9 | 1.530283 |
| C7 | H33 | 1.091312 |
| C8 | C10 | 1.360588 |
| C8 | C14 | 1.450586 |
| C9 | C12 | 1.525134 |
| C9 | H36 | 1.094603 |
| C9 | H35 | 1.093741 |
| C10 | C15 | 1.492727 |
| C10 | C11 | 1.445223 |
| C11 | C16 | 1.403567 |
| C11 | C13 | 1.389197 |
| C12 | H37 | 1.093027 |
| C12 | C20 | 1.521954 |
| C12 | H38 | 1.094365 |
| C13 | C17 | 1.387461 |
| C15 | H41 | 1.091197 |
| C15 | H40 | 1.091825 |
| C15 | H39 | 1.085214 |
| C16 | H42 | 1.081235 |
| C16 | C19 | 1.373284 |
| C17 | H43 | 1.081142 |
| C17 | C18 | 1.385561 |
| C18 | C19 | 1.402621 |
| C19 | H44 | 1.082127 |
| C20 | H46 | 1.090778 |
| C20 | H47 | 1.090752 |
| C20 | H45 | 1.091848 |
| C21 | C22 | 1.510318 |
| C21 | H48 | 1.094847 |
| C21 | H49 | 1.090784 |
| C22 | C24 | 1.393081 |
| C22 | C23 | 1.400726 |
| C23 | C25 | 1.395944 |
| C23 | C26 | 1.481384 |
| C24 | H50 | 1.083878 |
| C24 | C27 | 1.384887 |
| C25 | C28 | 1.385152 |
| C25 | H51 | 1.082945 |
| C26 | C30 | 1.347144 |
| C26 | C29 | 1.460784 |
| C27 | C28 | 1.387193 |
| C27 | H52 | 1.081969 |
| C28 | H53 | 1.082138 |
| C30 | H54 | 1.085998 |
| C31 | H57 | 1.090441 |
| C31 | H56 | 1.090511 |
| C31 | H55 | 1.086894 |
| C32 | H58 | 1.091210 |
| C32 | H59 | 1.091224 |
| C32 | H60 | 1.086849 |
Solvation input
| CPCM Dielectric | -0.05944241Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.12451515 | Eh |
| Nuclear Repulsion | 3347.66667560 | Eh |
| Electronic Energy | -4806.79119074 | Eh |
| One Electron Energy | -8646.74952508 | Eh |
| Two Electron Energy | 3839.95833434 | Eh |
| Potential Energy | -2911.95628599 | Eh |
| Kinetic Energy | 1452.83177084 | Eh |
| Virial Ratio | 2.00433136 | |
| Dispersion correction | -0.035933149 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.88820 | -31.89953 | 0.98867 |
| y | 6.85947 | -3.14434 | 3.71513 |
| z | -14.39875 | 13.09105 | -1.30769 |
| μ [Debye] | 10.32161 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.12451515 | Eh |
| Final Single Point Energy | -1459.1604483 | |
| CPCM Dielectric | -0.05944241 | Eh |
| Nuclear Repulsion | 3347.6666756 | Eh |
| Dispersion correction | -0.035933149 | Eh |
Report data
This HTML file
