GENERAL INFO
| Title: | coumoxystrobin_CONF87_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423100 |
| 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 | 1.359622 |
| O1 | C13 | 1.346491 |
| O2 | C18 | 1.340983 |
| O2 | C21 | 1.417135 |
| O3 | C14 | 1.201948 |
| O4 | C29 | 1.335737 |
| O4 | C31 | 1.418637 |
| O5 | C30 | 1.321128 |
| O5 | C32 | 1.420439 |
| O6 | C29 | 1.205792 |
| C7 | H33 | 1.091191 |
| C7 | C9 | 1.530682 |
| C7 | C8 | 1.501099 |
| C7 | H34 | 1.090724 |
| C8 | C10 | 1.356532 |
| C8 | C14 | 1.461581 |
| C9 | C12 | 1.524822 |
| C9 | H36 | 1.095355 |
| C9 | H35 | 1.092548 |
| C10 | C15 | 1.496998 |
| C10 | C11 | 1.446200 |
| C11 | C13 | 1.390440 |
| C11 | C16 | 1.402239 |
| C12 | C20 | 1.523009 |
| C12 | H37 | 1.092809 |
| C12 | H38 | 1.093883 |
| C13 | C17 | 1.386685 |
| C15 | H39 | 1.091383 |
| C15 | H40 | 1.085403 |
| C15 | H41 | 1.091544 |
| C16 | H42 | 1.081501 |
| C16 | C19 | 1.373390 |
| C17 | H43 | 1.078973 |
| C17 | C18 | 1.385239 |
| C18 | C19 | 1.402194 |
| C19 | H44 | 1.081488 |
| C20 | H45 | 1.090632 |
| C20 | H46 | 1.090080 |
| C20 | H47 | 1.091971 |
| C21 | H48 | 1.094220 |
| C21 | H49 | 1.090783 |
| C21 | C22 | 1.507904 |
| C22 | C24 | 1.391363 |
| C22 | C23 | 1.397865 |
| C23 | C26 | 1.482602 |
| C23 | C25 | 1.393645 |
| C24 | C27 | 1.383799 |
| C24 | H50 | 1.082639 |
| C25 | H51 | 1.082248 |
| C25 | C28 | 1.383283 |
| C26 | C29 | 1.472210 |
| C26 | C30 | 1.345744 |
| C27 | C28 | 1.386329 |
| C27 | H52 | 1.082029 |
| C28 | H53 | 1.081967 |
| C30 | H54 | 1.088662 |
| C31 | H56 | 1.090728 |
| C31 | H55 | 1.090245 |
| C31 | H57 | 1.086801 |
| C32 | H60 | 1.090357 |
| C32 | H58 | 1.092396 |
| C32 | H59 | 1.085248 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.11014397 | Eh |
| Nuclear Repulsion | 3230.01442143 | Eh |
| Electronic Energy | -4689.12456540 | Eh |
| One Electron Energy | -8410.35442716 | Eh |
| Two Electron Energy | 3721.22986176 | Eh |
| Potential Energy | -2912.02086592 | Eh |
| Kinetic Energy | 1452.91072195 | Eh |
| Virial Ratio | 2.00426690 | |
| Dispersion correction | -0.032463272 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.16920 | -34.83125 | 0.33795 |
| y | -1.76083 | 2.95444 | 1.19361 |
| z | 2.85195 | -2.75841 | 0.09354 |
| μ [Debye] | 3.16213 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.11014397 | Eh |
| Final Single Point Energy | -1459.14260724 | |
| Nuclear Repulsion | 3230.01442143 | Eh |
| Dispersion correction | -0.032463272 | Eh |
Report data
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