GENERAL INFO
| Title: | coumoxystrobin_CONF70_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423113 |
| 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 | 1.358569 |
| O1 | C13 | 1.346492 |
| O2 | C18 | 1.341812 |
| O2 | C21 | 1.416006 |
| O3 | C14 | 1.202166 |
| O4 | C29 | 1.335073 |
| O4 | C31 | 1.418822 |
| O5 | C30 | 1.322385 |
| O5 | C32 | 1.420317 |
| O6 | C29 | 1.205687 |
| C7 | H33 | 1.091333 |
| C7 | C9 | 1.530363 |
| C7 | C8 | 1.500946 |
| C7 | H34 | 1.090671 |
| C8 | C10 | 1.356545 |
| C8 | C14 | 1.461844 |
| C9 | C12 | 1.524822 |
| C9 | H36 | 1.095446 |
| C9 | H35 | 1.092504 |
| C10 | C15 | 1.497045 |
| C10 | C11 | 1.446412 |
| C11 | C13 | 1.390479 |
| C11 | C16 | 1.402277 |
| C12 | C20 | 1.522837 |
| C12 | H37 | 1.092867 |
| C12 | H38 | 1.093896 |
| C13 | C17 | 1.386746 |
| C15 | H41 | 1.091310 |
| C15 | H39 | 1.085485 |
| C15 | H40 | 1.091654 |
| C16 | H42 | 1.081548 |
| C16 | C19 | 1.373645 |
| C17 | H43 | 1.079108 |
| C17 | C18 | 1.385306 |
| C18 | C19 | 1.402184 |
| C19 | H44 | 1.081552 |
| C20 | H45 | 1.090568 |
| C20 | H46 | 1.090063 |
| C20 | H47 | 1.092019 |
| C21 | H48 | 1.094992 |
| C21 | H49 | 1.091025 |
| C21 | C22 | 1.507893 |
| C22 | C23 | 1.397452 |
| C22 | C24 | 1.390793 |
| C23 | C25 | 1.392605 |
| C23 | C26 | 1.483056 |
| C24 | H50 | 1.082545 |
| C24 | C27 | 1.384179 |
| C25 | H51 | 1.082336 |
| C25 | C28 | 1.383709 |
| C26 | C30 | 1.344622 |
| C26 | C29 | 1.472466 |
| C27 | H52 | 1.082028 |
| C27 | C28 | 1.386061 |
| C28 | H53 | 1.081903 |
| C30 | H54 | 1.088663 |
| C31 | H57 | 1.090671 |
| C31 | H56 | 1.090310 |
| C31 | H55 | 1.086826 |
| C32 | H59 | 1.091843 |
| C32 | H60 | 1.092132 |
| C32 | H58 | 1.085268 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.11027013 | Eh |
| Nuclear Repulsion | 3223.06916665 | Eh |
| Electronic Energy | -4682.17943678 | Eh |
| One Electron Energy | -8396.46080295 | Eh |
| Two Electron Energy | 3714.28136617 | Eh |
| Potential Energy | -2912.01920668 | Eh |
| Kinetic Energy | 1452.90893656 | Eh |
| Virial Ratio | 2.00426822 | |
| Dispersion correction | -0.032284968 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.29481 | -34.95149 | 0.34332 |
| y | -1.24728 | 2.41549 | 1.16821 |
| z | 1.41000 | -1.23303 | 0.17697 |
| μ [Debye] | 3.12745 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.11027013 | Eh |
| Final Single Point Energy | -1459.14255509 | |
| Nuclear Repulsion | 3223.06916665 | Eh |
| Dispersion correction | -0.032284968 | Eh |
Report data
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