GENERAL INFO
| Title: | coumoxystrobin_CONF108_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423229 |
| 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 | 1.344627 |
| O1 | C14 | 1.360278 |
| O2 | C21 | 1.407110 |
| O2 | C18 | 1.340793 |
| O3 | C14 | 1.199264 |
| O4 | C29 | 1.335322 |
| O4 | C31 | 1.417889 |
| O5 | C30 | 1.325923 |
| O5 | C32 | 1.412118 |
| O6 | C29 | 1.206445 |
| C7 | H34 | 1.090672 |
| C7 | C8 | 1.502042 |
| C7 | H33 | 1.090837 |
| C7 | C9 | 1.532924 |
| C8 | C14 | 1.465666 |
| C8 | C10 | 1.356578 |
| C9 | C12 | 1.522772 |
| C9 | H35 | 1.094082 |
| C9 | H36 | 1.092532 |
| C10 | C15 | 1.497368 |
| C10 | C11 | 1.447876 |
| C11 | C16 | 1.402795 |
| C11 | C13 | 1.390825 |
| C12 | H38 | 1.094583 |
| C12 | H37 | 1.094830 |
| C12 | C20 | 1.522120 |
| C13 | C17 | 1.388528 |
| C15 | H40 | 1.084525 |
| C15 | H41 | 1.091368 |
| C15 | H39 | 1.092013 |
| C16 | H42 | 1.081605 |
| C16 | C19 | 1.372705 |
| C17 | H43 | 1.080620 |
| C17 | C18 | 1.384127 |
| C18 | C19 | 1.401679 |
| C19 | H44 | 1.081638 |
| C20 | H45 | 1.091016 |
| C20 | H46 | 1.091043 |
| C20 | H47 | 1.090249 |
| C21 | H48 | 1.091158 |
| C21 | C22 | 1.510758 |
| C21 | H49 | 1.097428 |
| C22 | C24 | 1.391602 |
| C22 | C23 | 1.398837 |
| C23 | C26 | 1.479950 |
| C23 | C25 | 1.394033 |
| C24 | H50 | 1.084542 |
| C24 | C27 | 1.383618 |
| C25 | H51 | 1.082169 |
| C25 | C28 | 1.383458 |
| C26 | C29 | 1.469796 |
| C26 | C30 | 1.342433 |
| C27 | C28 | 1.385164 |
| C27 | H52 | 1.081805 |
| C28 | H53 | 1.081829 |
| C30 | H54 | 1.087751 |
| C31 | H56 | 1.087040 |
| C31 | H57 | 1.090385 |
| C31 | H55 | 1.090619 |
| C32 | H59 | 1.093105 |
| C32 | H58 | 1.092952 |
| C32 | H60 | 1.087600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10265252 | Eh |
| Nuclear Repulsion | 3393.71344791 | Eh |
| Electronic Energy | -4852.81610043 | Eh |
| One Electron Energy | -8737.50627830 | Eh |
| Two Electron Energy | 3884.69017787 | Eh |
| Potential Energy | -2912.03676923 | Eh |
| Kinetic Energy | 1452.93411671 | Eh |
| Virial Ratio | 2.00424557 | |
| Dispersion correction | -0.037613790 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.37725 | -24.60094 | -0.22369 |
| y | -17.23015 | 16.83768 | -0.39247 |
| z | 5.09619 | -4.09741 | 0.99878 |
| μ [Debye] | 2.78630 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10265252 | Eh |
| Final Single Point Energy | -1459.14026631 | |
| Nuclear Repulsion | 3393.71344791 | Eh |
| Dispersion correction | -0.037613790 | Eh |
Report data
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