GENERAL INFO
| Title: | coumoxystrobin_CONF193_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423194 |
| 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 | 1.357654 |
| O1 | C13 | 1.346069 |
| O2 | C18 | 1.341498 |
| O2 | C21 | 1.415754 |
| O3 | C14 | 1.201920 |
| O4 | C29 | 1.335624 |
| O4 | C31 | 1.418535 |
| O5 | C32 | 1.419582 |
| O5 | C30 | 1.322210 |
| O6 | C29 | 1.205573 |
| C7 | C8 | 1.502668 |
| C7 | C9 | 1.534731 |
| C7 | H33 | 1.090814 |
| C7 | H34 | 1.090195 |
| C8 | C10 | 1.357578 |
| C8 | C14 | 1.463938 |
| C9 | C12 | 1.525946 |
| C9 | H36 | 1.091503 |
| C9 | H35 | 1.094250 |
| C10 | C11 | 1.448006 |
| C10 | C15 | 1.496627 |
| C11 | C13 | 1.389954 |
| C11 | C16 | 1.402565 |
| C12 | H38 | 1.092877 |
| C12 | H37 | 1.094428 |
| C12 | C20 | 1.523364 |
| C13 | C17 | 1.387011 |
| C15 | H39 | 1.091273 |
| C15 | H41 | 1.084148 |
| C15 | H40 | 1.091614 |
| C16 | H42 | 1.081384 |
| C16 | C19 | 1.373489 |
| C17 | H43 | 1.079480 |
| C17 | C18 | 1.385521 |
| C18 | C19 | 1.401978 |
| C19 | H44 | 1.081583 |
| C20 | H47 | 1.091159 |
| C20 | H46 | 1.091143 |
| C20 | H45 | 1.090264 |
| C21 | H48 | 1.094991 |
| C21 | H49 | 1.091017 |
| C21 | C22 | 1.507910 |
| C22 | C23 | 1.397860 |
| C22 | C24 | 1.390633 |
| C23 | C26 | 1.482671 |
| C23 | C25 | 1.392481 |
| C24 | C27 | 1.384557 |
| C24 | H50 | 1.082606 |
| C25 | H51 | 1.082400 |
| C25 | C28 | 1.383924 |
| C26 | C29 | 1.471714 |
| C26 | C30 | 1.344597 |
| C27 | C28 | 1.386186 |
| C27 | H52 | 1.082030 |
| C28 | H53 | 1.081989 |
| C30 | H54 | 1.088741 |
| C31 | H56 | 1.090766 |
| C31 | H55 | 1.090306 |
| C31 | H57 | 1.086806 |
| C32 | H59 | 1.092072 |
| C32 | H60 | 1.092239 |
| C32 | H58 | 1.085397 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10870944 | Eh |
| Nuclear Repulsion | 3248.88224480 | Eh |
| Electronic Energy | -4707.99095424 | Eh |
| One Electron Energy | -8448.02201415 | Eh |
| Two Electron Energy | 3740.03105992 | Eh |
| Potential Energy | -2912.01750800 | Eh |
| Kinetic Energy | 1452.90879856 | Eh |
| Virial Ratio | 2.00426724 | |
| Dispersion correction | -0.033242362 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.41758 | -32.09175 | 0.32583 |
| y | -0.59233 | 1.66022 | 1.06789 |
| z | 6.29579 | -5.90633 | 0.38946 |
| μ [Debye] | 3.00560 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10870944 | Eh |
| Final Single Point Energy | -1459.1419518 | |
| Nuclear Repulsion | 3248.8822448 | Eh |
| Dispersion correction | -0.033242362 | Eh |
Report data
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