GENERAL INFO
| Title: | coumoxystrobin_CONF261_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423152 |
| 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 | 1.359163 |
| O1 | C13 | 1.345592 |
| O2 | C18 | 1.343121 |
| O2 | C21 | 1.414114 |
| O3 | C14 | 1.200815 |
| O4 | C31 | 1.424758 |
| O4 | C29 | 1.329863 |
| O5 | C30 | 1.329311 |
| O5 | C32 | 1.413551 |
| O6 | C29 | 1.205426 |
| C7 | C9 | 1.530588 |
| C7 | C8 | 1.500868 |
| C7 | H34 | 1.092187 |
| C7 | H33 | 1.090312 |
| C8 | C14 | 1.462685 |
| C8 | C10 | 1.355957 |
| C9 | H36 | 1.094191 |
| C9 | C12 | 1.525708 |
| C9 | H35 | 1.093410 |
| C10 | C15 | 1.497121 |
| C10 | C11 | 1.446977 |
| C11 | C16 | 1.401804 |
| C11 | C13 | 1.390761 |
| C12 | C20 | 1.522799 |
| C12 | H37 | 1.094819 |
| C12 | H38 | 1.092997 |
| C13 | C17 | 1.387631 |
| C15 | H39 | 1.091280 |
| C15 | H40 | 1.085343 |
| C15 | H41 | 1.091719 |
| C16 | H42 | 1.081532 |
| C16 | C19 | 1.373741 |
| C17 | C18 | 1.385661 |
| C17 | H43 | 1.080359 |
| C18 | C19 | 1.401563 |
| C19 | H44 | 1.081611 |
| C20 | H45 | 1.090239 |
| C20 | H47 | 1.090207 |
| C20 | H46 | 1.091046 |
| C21 | C22 | 1.508139 |
| C21 | H49 | 1.095023 |
| C21 | H48 | 1.091411 |
| C22 | C23 | 1.397177 |
| C22 | C24 | 1.392011 |
| C23 | C26 | 1.481562 |
| C23 | C25 | 1.393120 |
| C24 | H50 | 1.082440 |
| C24 | C27 | 1.383359 |
| C25 | H51 | 1.082551 |
| C25 | C28 | 1.382526 |
| C26 | C29 | 1.479429 |
| C26 | C30 | 1.340570 |
| C27 | H52 | 1.081994 |
| C27 | C28 | 1.387057 |
| C28 | H53 | 1.081896 |
| C30 | H54 | 1.088195 |
| C31 | H57 | 1.085152 |
| C31 | H56 | 1.089581 |
| C31 | H55 | 1.090097 |
| C32 | H60 | 1.092952 |
| C32 | H58 | 1.092843 |
| C32 | H59 | 1.086973 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10849003 | Eh |
| Nuclear Repulsion | 3225.02163997 | Eh |
| Electronic Energy | -4684.13013000 | Eh |
| One Electron Energy | -8400.63611245 | Eh |
| Two Electron Energy | 3716.50598245 | Eh |
| Potential Energy | -2912.01332936 | Eh |
| Kinetic Energy | 1452.90483933 | Eh |
| Virial Ratio | 2.00426983 | |
| Dispersion correction | -0.031968315 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.40525 | -29.93332 | -0.52806 |
| y | -0.48640 | 2.03087 | 1.54447 |
| z | 8.19048 | -9.20589 | -1.01542 |
| μ [Debye] | 4.88615 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10849003 | Eh |
| Final Single Point Energy | -1459.14045835 | |
| Nuclear Repulsion | 3225.02163997 | Eh |
| Dispersion correction | -0.031968315 | Eh |
Report data
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