GENERAL INFO
| Title: | coumoxystrobin_CONF252_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423157 |
| 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 | 1.359243 |
| O1 | C13 | 1.345602 |
| O2 | C18 | 1.343141 |
| O2 | C21 | 1.414042 |
| O3 | C14 | 1.200861 |
| O4 | C31 | 1.424617 |
| O4 | C29 | 1.329931 |
| O5 | C30 | 1.329241 |
| O5 | C32 | 1.413613 |
| O6 | C29 | 1.205326 |
| C7 | C9 | 1.530599 |
| C7 | C8 | 1.500816 |
| C7 | H34 | 1.092188 |
| C7 | H33 | 1.090241 |
| C8 | C14 | 1.462714 |
| C8 | C10 | 1.355942 |
| C9 | H36 | 1.094191 |
| C9 | C12 | 1.525668 |
| C9 | H35 | 1.093399 |
| C10 | C15 | 1.497102 |
| C10 | C11 | 1.446967 |
| C11 | C16 | 1.401834 |
| C11 | C13 | 1.390699 |
| C12 | C20 | 1.522763 |
| C12 | H37 | 1.094822 |
| C12 | H38 | 1.093008 |
| C13 | C17 | 1.387718 |
| C15 | H39 | 1.091285 |
| C15 | H40 | 1.085343 |
| C15 | H41 | 1.091711 |
| C16 | H42 | 1.081516 |
| C16 | C19 | 1.373666 |
| C17 | C18 | 1.385565 |
| C17 | H43 | 1.080335 |
| C18 | C19 | 1.401612 |
| C19 | H44 | 1.081571 |
| C20 | H46 | 1.090220 |
| C20 | H45 | 1.090175 |
| C20 | H47 | 1.091026 |
| C21 | C22 | 1.508132 |
| C21 | H49 | 1.095019 |
| C21 | H48 | 1.091424 |
| C22 | C23 | 1.397140 |
| C22 | C24 | 1.391996 |
| C23 | C26 | 1.481583 |
| C23 | C25 | 1.393073 |
| C24 | H50 | 1.082390 |
| C24 | C27 | 1.383356 |
| C25 | H51 | 1.082534 |
| C25 | C28 | 1.382538 |
| C26 | C29 | 1.479212 |
| C26 | C30 | 1.340589 |
| C27 | H52 | 1.082013 |
| C27 | C28 | 1.387018 |
| C28 | H53 | 1.081894 |
| C30 | H54 | 1.088208 |
| C31 | H56 | 1.085200 |
| C31 | H55 | 1.089481 |
| C31 | H57 | 1.090061 |
| C32 | H59 | 1.092909 |
| C32 | H60 | 1.092787 |
| C32 | H58 | 1.086957 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10848921 | Eh |
| Nuclear Repulsion | 3224.87063223 | Eh |
| Electronic Energy | -4683.97912144 | Eh |
| One Electron Energy | -8400.33421445 | Eh |
| Two Electron Energy | 3716.35509301 | Eh |
| Potential Energy | -2912.01536340 | Eh |
| Kinetic Energy | 1452.90687420 | Eh |
| Virial Ratio | 2.00426842 | |
| Dispersion correction | -0.031961441 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.37118 | -29.90587 | -0.53469 |
| y | -0.46317 | 2.00855 | 1.54538 |
| z | 8.21456 | -9.22482 | -1.01026 |
| μ [Debye] | 4.88576 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10848921 | Eh |
| Final Single Point Energy | -1459.14045065 | |
| Nuclear Repulsion | 3224.87063223 | Eh |
| Dispersion correction | -0.031961441 | Eh |
Report data
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