GENERAL INFO
| Title: | coumoxystrobin_CONF22_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423181 |
| 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 | 1.358272 |
| O1 | C13 | 1.346503 |
| O2 | C18 | 1.341603 |
| O2 | C21 | 1.416286 |
| O3 | C14 | 1.202348 |
| O4 | C29 | 1.335271 |
| O4 | C31 | 1.418429 |
| O5 | C30 | 1.321939 |
| O5 | C32 | 1.420365 |
| O6 | C29 | 1.205716 |
| C7 | H34 | 1.091640 |
| C7 | C8 | 1.500853 |
| C7 | H33 | 1.091059 |
| C7 | C9 | 1.528989 |
| C8 | C10 | 1.356493 |
| C8 | C14 | 1.461883 |
| C9 | H36 | 1.095232 |
| C9 | C12 | 1.522553 |
| C9 | H35 | 1.093405 |
| C10 | C11 | 1.446523 |
| C10 | C15 | 1.496886 |
| C11 | C16 | 1.402364 |
| C11 | C13 | 1.390406 |
| C12 | C20 | 1.521472 |
| C12 | H37 | 1.093775 |
| C12 | H38 | 1.094587 |
| C13 | C17 | 1.386702 |
| C15 | H40 | 1.091218 |
| C15 | H39 | 1.091623 |
| C15 | H41 | 1.085255 |
| C16 | H42 | 1.081520 |
| C16 | C19 | 1.373596 |
| C17 | H43 | 1.079045 |
| C17 | C18 | 1.385336 |
| C18 | C19 | 1.402164 |
| C19 | H44 | 1.081528 |
| C20 | H45 | 1.091269 |
| C20 | H46 | 1.090119 |
| C20 | H47 | 1.091000 |
| C21 | H48 | 1.094844 |
| C21 | H49 | 1.090893 |
| C21 | C22 | 1.507906 |
| C22 | C24 | 1.390782 |
| C22 | C23 | 1.397767 |
| C23 | C26 | 1.482877 |
| C23 | C25 | 1.392810 |
| C24 | C27 | 1.384238 |
| C24 | H50 | 1.082574 |
| C25 | H51 | 1.082308 |
| C25 | C28 | 1.383710 |
| C26 | C29 | 1.472494 |
| C26 | C30 | 1.344890 |
| C27 | C28 | 1.386114 |
| C27 | H52 | 1.082046 |
| C28 | H53 | 1.081919 |
| C30 | H54 | 1.088701 |
| C31 | H57 | 1.090743 |
| C31 | H56 | 1.090272 |
| C31 | H55 | 1.086825 |
| C32 | H59 | 1.091741 |
| C32 | H60 | 1.092053 |
| C32 | H58 | 1.085165 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.11151499 | Eh |
| Nuclear Repulsion | 3221.05571122 | Eh |
| Electronic Energy | -4680.16722622 | Eh |
| One Electron Energy | -8392.43950523 | Eh |
| Two Electron Energy | 3712.27227901 | Eh |
| Potential Energy | -2912.02406881 | Eh |
| Kinetic Energy | 1452.91255382 | Eh |
| Virial Ratio | 2.00426658 | |
| Dispersion correction | -0.031884846 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.64274 | -34.33741 | 0.30533 |
| y | -4.15146 | 5.34337 | 1.19191 |
| z | 4.20266 | -4.01590 | 0.18676 |
| μ [Debye] | 3.16324 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.11151499 | Eh |
| Final Single Point Energy | -1459.14339984 | |
| Nuclear Repulsion | 3221.05571122 | Eh |
| Dispersion correction | -0.031884846 | Eh |
Report data
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