GENERAL INFO
| Title: | coumoxystrobin_CONF229_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423175 |
| 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 | C13 | 1.345725 |
| O1 | C14 | 1.359061 |
| O2 | C21 | 1.414596 |
| O2 | C18 | 1.343060 |
| O3 | C14 | 1.200986 |
| O4 | C29 | 1.329025 |
| O4 | C31 | 1.424082 |
| O5 | C32 | 1.413557 |
| O5 | C30 | 1.329041 |
| O6 | C29 | 1.205359 |
| C7 | C9 | 1.533006 |
| C7 | C8 | 1.502550 |
| C7 | H34 | 1.090791 |
| C7 | H33 | 1.090989 |
| C8 | C14 | 1.464216 |
| C8 | C10 | 1.357008 |
| C9 | H36 | 1.092708 |
| C9 | C12 | 1.523241 |
| C9 | H35 | 1.094153 |
| C10 | C15 | 1.496969 |
| C10 | C11 | 1.447930 |
| C11 | C13 | 1.390263 |
| C11 | C16 | 1.402058 |
| C12 | C20 | 1.522120 |
| C12 | H38 | 1.093706 |
| C12 | H37 | 1.094957 |
| C13 | C17 | 1.387436 |
| C15 | H39 | 1.084401 |
| C15 | H41 | 1.091573 |
| C15 | H40 | 1.091462 |
| C16 | H42 | 1.081384 |
| C16 | C19 | 1.373565 |
| C17 | H43 | 1.079849 |
| C17 | C18 | 1.385395 |
| C18 | C19 | 1.401814 |
| C19 | H44 | 1.081586 |
| C20 | H46 | 1.091227 |
| C20 | H47 | 1.090990 |
| C20 | H45 | 1.090186 |
| C21 | C22 | 1.507821 |
| C21 | H49 | 1.095008 |
| C21 | H48 | 1.090945 |
| C22 | C24 | 1.392367 |
| C22 | C23 | 1.397395 |
| C23 | C26 | 1.481101 |
| C23 | C25 | 1.394175 |
| C24 | H50 | 1.082473 |
| C24 | C27 | 1.382598 |
| C25 | H51 | 1.082477 |
| C25 | C28 | 1.382017 |
| C26 | C29 | 1.480381 |
| C26 | C30 | 1.340935 |
| C27 | H52 | 1.081985 |
| C27 | C28 | 1.387215 |
| C28 | H53 | 1.081870 |
| C30 | H54 | 1.088158 |
| C31 | H55 | 1.084770 |
| C31 | H56 | 1.089948 |
| C31 | H57 | 1.089188 |
| C32 | H60 | 1.093025 |
| C32 | H58 | 1.092632 |
| C32 | H59 | 1.086903 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10868723 | Eh |
| Nuclear Repulsion | 3257.27221833 | Eh |
| Electronic Energy | -4716.38090556 | Eh |
| One Electron Energy | -8465.11426996 | Eh |
| Two Electron Energy | 3748.73336441 | Eh |
| Potential Energy | -2912.01993741 | Eh |
| Kinetic Energy | 1452.91125018 | Eh |
| Virial Ratio | 2.00426553 | |
| Dispersion correction | -0.032714432 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.19256 | -26.72183 | -0.52928 |
| y | 4.12516 | -2.38951 | 1.73565 |
| z | 10.22298 | -10.84100 | -0.61802 |
| μ [Debye] | 4.87242 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10868723 | Eh |
| Final Single Point Energy | -1459.14140166 | |
| Nuclear Repulsion | 3257.27221833 | Eh |
| Dispersion correction | -0.032714432 | Eh |
Report data
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