GENERAL INFO
| Title: | coumoxystrobin_CONF8_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423107 |
| 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 | 1.358134 |
| O1 | C13 | 1.345486 |
| O2 | C18 | 1.341606 |
| O2 | C21 | 1.416990 |
| O3 | C14 | 1.202918 |
| O4 | C31 | 1.419068 |
| O4 | C29 | 1.335377 |
| O5 | C30 | 1.321399 |
| O5 | C32 | 1.420119 |
| O6 | C29 | 1.205768 |
| C7 | H33 | 1.092629 |
| C7 | H34 | 1.089254 |
| C7 | C8 | 1.504929 |
| C7 | C9 | 1.534176 |
| C8 | C10 | 1.357928 |
| C8 | C14 | 1.461377 |
| C9 | H36 | 1.093865 |
| C9 | H35 | 1.094775 |
| C9 | C12 | 1.526070 |
| C10 | C15 | 1.497161 |
| C10 | C11 | 1.446019 |
| C11 | C13 | 1.390149 |
| C11 | C16 | 1.402703 |
| C12 | C20 | 1.522205 |
| C12 | H38 | 1.093277 |
| C12 | H37 | 1.093730 |
| C13 | C17 | 1.386413 |
| C15 | H39 | 1.090827 |
| C15 | H40 | 1.085396 |
| C15 | H41 | 1.091703 |
| C16 | H42 | 1.081473 |
| C16 | C19 | 1.373642 |
| C17 | H43 | 1.078781 |
| C17 | C18 | 1.384938 |
| C18 | C19 | 1.402453 |
| C19 | H44 | 1.081493 |
| C20 | H45 | 1.091834 |
| C20 | H46 | 1.090216 |
| C20 | H47 | 1.088496 |
| C21 | H48 | 1.094789 |
| C21 | H49 | 1.090694 |
| C21 | C22 | 1.508305 |
| C22 | C23 | 1.397739 |
| C22 | C24 | 1.391118 |
| C23 | C26 | 1.482672 |
| C23 | C25 | 1.393028 |
| C24 | C27 | 1.383902 |
| C24 | H50 | 1.082663 |
| C25 | H51 | 1.082255 |
| C25 | C28 | 1.383498 |
| C26 | C30 | 1.345349 |
| C26 | C29 | 1.472633 |
| C27 | H52 | 1.082029 |
| C27 | C28 | 1.386174 |
| C28 | H53 | 1.081931 |
| C30 | H54 | 1.088710 |
| C31 | H56 | 1.090550 |
| C31 | H55 | 1.090247 |
| C31 | H57 | 1.086791 |
| C32 | H59 | 1.092011 |
| C32 | H58 | 1.091602 |
| C32 | H60 | 1.085244 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10904321 | Eh |
| Nuclear Repulsion | 3279.42471114 | Eh |
| Electronic Energy | -4738.53375435 | Eh |
| One Electron Energy | -8509.24832127 | Eh |
| Two Electron Energy | 3770.71456692 | Eh |
| Potential Energy | -2912.01558380 | Eh |
| Kinetic Energy | 1452.90654060 | Eh |
| Virial Ratio | 2.00426903 | |
| Dispersion correction | -0.033427298 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.11682 | -26.86763 | 0.24919 |
| y | -1.34662 | 2.61210 | 1.26549 |
| z | -9.28867 | 9.21119 | -0.07748 |
| μ [Debye] | 3.28429 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10904321 | Eh |
| Final Single Point Energy | -1459.14247051 | |
| Nuclear Repulsion | 3279.42471114 | Eh |
| Dispersion correction | -0.033427298 | Eh |
Report data
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