GENERAL INFO
| Title: | coumoxystrobin_CONF78_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423109 |
| 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 | 1.359118 |
| O1 | C13 | 1.346665 |
| O2 | C18 | 1.341733 |
| O2 | C21 | 1.415754 |
| O3 | C14 | 1.202007 |
| O4 | C29 | 1.335543 |
| O4 | C31 | 1.418413 |
| O5 | C30 | 1.321994 |
| O5 | C32 | 1.420400 |
| O6 | C29 | 1.205700 |
| C7 | C8 | 1.501410 |
| C7 | H34 | 1.092225 |
| C7 | H33 | 1.089948 |
| C7 | C9 | 1.530634 |
| C8 | C10 | 1.356444 |
| C8 | C14 | 1.462156 |
| C9 | C12 | 1.525682 |
| C9 | H35 | 1.093672 |
| C9 | H36 | 1.094154 |
| C10 | C15 | 1.496958 |
| C10 | C11 | 1.446510 |
| C11 | C13 | 1.390564 |
| C11 | C16 | 1.402109 |
| C12 | H37 | 1.094796 |
| C12 | H38 | 1.092958 |
| C12 | C20 | 1.522886 |
| C13 | C17 | 1.387004 |
| C15 | H40 | 1.091357 |
| C15 | H41 | 1.085313 |
| C15 | H39 | 1.091608 |
| C16 | H42 | 1.081477 |
| C16 | C19 | 1.373500 |
| C17 | H43 | 1.079363 |
| C17 | C18 | 1.385686 |
| C18 | C19 | 1.401993 |
| C19 | H44 | 1.081508 |
| C20 | H45 | 1.091091 |
| C20 | H47 | 1.090223 |
| C20 | H46 | 1.090148 |
| C21 | H48 | 1.094849 |
| C21 | H49 | 1.091008 |
| C21 | C22 | 1.507798 |
| C22 | C24 | 1.390581 |
| C22 | C23 | 1.397886 |
| C23 | C26 | 1.482239 |
| C23 | C25 | 1.392498 |
| C24 | C27 | 1.384322 |
| C24 | H50 | 1.082578 |
| C25 | H51 | 1.082313 |
| C25 | C28 | 1.383784 |
| C26 | C29 | 1.472258 |
| C26 | C30 | 1.344874 |
| C27 | C28 | 1.386091 |
| C27 | H52 | 1.082033 |
| C28 | H53 | 1.081920 |
| C30 | H54 | 1.088669 |
| C31 | H56 | 1.090768 |
| C31 | H55 | 1.090334 |
| C31 | H57 | 1.086792 |
| C32 | H59 | 1.091825 |
| C32 | H60 | 1.092014 |
| C32 | H58 | 1.085438 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.11022338 | Eh |
| Nuclear Repulsion | 3225.93788095 | Eh |
| Electronic Energy | -4685.04810432 | Eh |
| One Electron Energy | -8402.23281204 | Eh |
| Two Electron Energy | 3717.18470772 | Eh |
| Potential Energy | -2912.01667317 | Eh |
| Kinetic Energy | 1452.90644979 | Eh |
| Virial Ratio | 2.00426991 | |
| Dispersion correction | -0.032172454 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.77792 | -33.48529 | 0.29263 |
| y | -4.46150 | 5.62836 | 1.16686 |
| z | 1.58082 | -1.40766 | 0.17316 |
| μ [Debye] | 3.08928 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.11022338 | Eh |
| Final Single Point Energy | -1459.14239583 | |
| Nuclear Repulsion | 3225.93788095 | Eh |
| Dispersion correction | -0.032172454 | Eh |
Report data
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