GENERAL INFO
| Title: | coumoxystrobin_CONF151_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423215 |
| 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 | 1.359945 |
| O1 | C13 | 1.345202 |
| O2 | C18 | 1.343209 |
| O2 | C21 | 1.415022 |
| O3 | C14 | 1.201184 |
| O4 | C29 | 1.328997 |
| O4 | C31 | 1.424348 |
| O5 | C32 | 1.413038 |
| O5 | C30 | 1.328832 |
| O6 | C29 | 1.205373 |
| C7 | C9 | 1.532422 |
| C7 | H34 | 1.092434 |
| C7 | H33 | 1.089754 |
| C7 | C8 | 1.504140 |
| C8 | C10 | 1.356610 |
| C8 | C14 | 1.463158 |
| C9 | H35 | 1.095310 |
| C9 | H36 | 1.094636 |
| C9 | C12 | 1.523080 |
| C10 | C11 | 1.446315 |
| C10 | C15 | 1.496993 |
| C11 | C16 | 1.401831 |
| C11 | C13 | 1.390482 |
| C12 | C20 | 1.521732 |
| C12 | H38 | 1.092533 |
| C12 | H37 | 1.093239 |
| C13 | C17 | 1.387013 |
| C15 | H40 | 1.085343 |
| C15 | H41 | 1.091284 |
| C15 | H39 | 1.091703 |
| C16 | C19 | 1.373834 |
| C16 | H42 | 1.081558 |
| C17 | C18 | 1.385204 |
| C17 | H43 | 1.079589 |
| C18 | C19 | 1.402067 |
| C19 | H44 | 1.081545 |
| C20 | H47 | 1.091402 |
| C20 | H45 | 1.090033 |
| C20 | H46 | 1.091599 |
| C21 | C22 | 1.508456 |
| C21 | H49 | 1.094979 |
| C21 | H48 | 1.091031 |
| C22 | C24 | 1.392207 |
| C22 | C23 | 1.397393 |
| C23 | C26 | 1.481380 |
| C23 | C25 | 1.393863 |
| C24 | H50 | 1.082445 |
| C24 | C27 | 1.382920 |
| C25 | H51 | 1.082466 |
| C25 | C28 | 1.382149 |
| C26 | C29 | 1.479911 |
| C26 | C30 | 1.340850 |
| C27 | H52 | 1.081980 |
| C27 | C28 | 1.387066 |
| C28 | H53 | 1.081877 |
| C30 | H54 | 1.088224 |
| C31 | H56 | 1.089772 |
| C31 | H57 | 1.089029 |
| C31 | H55 | 1.084669 |
| C32 | H60 | 1.092940 |
| C32 | H58 | 1.092726 |
| C32 | H59 | 1.086895 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10820454 | Eh |
| Nuclear Repulsion | 3266.55708917 | Eh |
| Electronic Energy | -4725.66529372 | Eh |
| One Electron Energy | -8483.73188339 | Eh |
| Two Electron Energy | 3758.06658968 | Eh |
| Potential Energy | -2912.02099610 | Eh |
| Kinetic Energy | 1452.91279156 | Eh |
| Virial Ratio | 2.00426413 | |
| Dispersion correction | -0.032752047 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.41120 | -25.04136 | -0.63016 |
| y | 2.64305 | -0.90897 | 1.73408 |
| z | 11.19076 | -11.67769 | -0.48693 |
| μ [Debye] | 4.85027 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10820454 | Eh |
| Final Single Point Energy | -1459.14095659 | |
| Nuclear Repulsion | 3266.55708917 | Eh |
| Dispersion correction | -0.032752047 | Eh |
Report data
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