GENERAL INFO
| Title: | coumoxystrobin_CONF111_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423226 |
| 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 | 1.344623 |
| O1 | C14 | 1.360275 |
| O2 | C21 | 1.407132 |
| O2 | C18 | 1.340791 |
| O3 | C14 | 1.199267 |
| O4 | C29 | 1.335315 |
| O4 | C31 | 1.417888 |
| O5 | C30 | 1.325919 |
| O5 | C32 | 1.412094 |
| O6 | C29 | 1.206452 |
| C7 | H34 | 1.090660 |
| C7 | C8 | 1.502035 |
| C7 | H33 | 1.090849 |
| C7 | C9 | 1.532909 |
| C8 | C14 | 1.465666 |
| C8 | C10 | 1.356583 |
| C9 | C12 | 1.522767 |
| C9 | H35 | 1.094085 |
| C9 | H36 | 1.092515 |
| C10 | C15 | 1.497375 |
| C10 | C11 | 1.447882 |
| C11 | C16 | 1.402788 |
| C11 | C13 | 1.390822 |
| C12 | H38 | 1.094577 |
| C12 | H37 | 1.094832 |
| C12 | C20 | 1.522113 |
| C13 | C17 | 1.388530 |
| C15 | H40 | 1.084521 |
| C15 | H41 | 1.091367 |
| C15 | H39 | 1.092010 |
| C16 | H42 | 1.081608 |
| C16 | C19 | 1.372710 |
| C17 | H43 | 1.080617 |
| C17 | C18 | 1.384129 |
| C18 | C19 | 1.401684 |
| C19 | H44 | 1.081644 |
| C20 | H47 | 1.091011 |
| C20 | H45 | 1.091040 |
| C20 | H46 | 1.090243 |
| C21 | H48 | 1.091153 |
| C21 | C22 | 1.510727 |
| C21 | H49 | 1.097426 |
| C22 | C24 | 1.391592 |
| C22 | C23 | 1.398846 |
| C23 | C26 | 1.479975 |
| C23 | C25 | 1.394018 |
| C24 | H50 | 1.084541 |
| C24 | C27 | 1.383625 |
| C25 | H51 | 1.082170 |
| C25 | C28 | 1.383475 |
| C26 | C29 | 1.469800 |
| C26 | C30 | 1.342428 |
| C27 | C28 | 1.385158 |
| C27 | H52 | 1.081805 |
| C28 | H53 | 1.081831 |
| C30 | H54 | 1.087751 |
| C31 | H55 | 1.087042 |
| C31 | H56 | 1.090383 |
| C31 | H57 | 1.090615 |
| C32 | H59 | 1.093108 |
| C32 | H58 | 1.092954 |
| C32 | H60 | 1.087595 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10265359 | Eh |
| Nuclear Repulsion | 3393.47935206 | Eh |
| Electronic Energy | -4852.58200565 | Eh |
| One Electron Energy | -8737.03823913 | Eh |
| Two Electron Energy | 3884.45623348 | Eh |
| Potential Energy | -2912.03683053 | Eh |
| Kinetic Energy | 1452.93417695 | Eh |
| Virial Ratio | 2.00424553 | |
| Dispersion correction | -0.037603051 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.37288 | -24.59810 | -0.22522 |
| y | -17.25100 | 16.85298 | -0.39803 |
| z | 5.05039 | -4.05279 | 0.99760 |
| μ [Debye] | 2.78945 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10265359 | Eh |
| Final Single Point Energy | -1459.14025664 | |
| Nuclear Repulsion | 3393.47935206 | Eh |
| Dispersion correction | -0.037603051 | Eh |
Report data
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