GENERAL INFO
| Title: | coumoxystrobin_CONF85_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/232825 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C26H28O6 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C14 | 1.359815 |
| O1 | C13 | 1.346549 |
| O2 | C21 | 1.415966 |
| O2 | C18 | 1.341763 |
| O3 | C14 | 1.201939 |
| O4 | C31 | 1.418409 |
| O4 | C29 | 1.335578 |
| O5 | C32 | 1.419716 |
| O5 | C30 | 1.321866 |
| O6 | C29 | 1.205680 |
| C7 | C9 | 1.530650 |
| C7 | C8 | 1.501507 |
| C7 | H34 | 1.092350 |
| C7 | H33 | 1.089909 |
| C8 | C14 | 1.461776 |
| C8 | C10 | 1.356499 |
| C9 | C12 | 1.525628 |
| C9 | H36 | 1.094113 |
| C9 | H35 | 1.093683 |
| C10 | C15 | 1.496919 |
| C10 | C11 | 1.446273 |
| C11 | C16 | 1.402320 |
| C11 | C13 | 1.390419 |
| C12 | C20 | 1.522813 |
| C12 | H37 | 1.094812 |
| C12 | H38 | 1.092978 |
| C13 | C17 | 1.387309 |
| C15 | H41 | 1.091516 |
| C15 | H39 | 1.091366 |
| C15 | H40 | 1.085245 |
| C16 | C19 | 1.373209 |
| C16 | H42 | 1.081438 |
| C17 | C18 | 1.385547 |
| C17 | H43 | 1.079352 |
| C18 | C19 | 1.402117 |
| C19 | H44 | 1.081509 |
| C20 | H46 | 1.091055 |
| C20 | H45 | 1.090196 |
| C20 | H47 | 1.090127 |
| C21 | C22 | 1.507668 |
| C21 | H48 | 1.094687 |
| C21 | H49 | 1.091014 |
| C22 | C23 | 1.397903 |
| C22 | C24 | 1.390727 |
| C23 | C26 | 1.481962 |
| C23 | C25 | 1.392760 |
| C24 | C27 | 1.384141 |
| C24 | H50 | 1.082581 |
| C25 | C28 | 1.383612 |
| C25 | H51 | 1.082285 |
| C26 | C29 | 1.472251 |
| C26 | C30 | 1.345044 |
| C27 | C28 | 1.386282 |
| C27 | H52 | 1.082018 |
| C28 | H53 | 1.081930 |
| C30 | H54 | 1.088691 |
| C31 | H55 | 1.090798 |
| C31 | H57 | 1.090312 |
| C31 | H56 | 1.086742 |
| C32 | H59 | 1.091765 |
| C32 | H58 | 1.091323 |
| C32 | H60 | 1.085257 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.11012814 | Eh |
| Nuclear Repulsion | 3227.21931434 | Eh |
| Electronic Energy | -4686.32944248 | Eh |
| One Electron Energy | -8404.79589744 | Eh |
| Two Electron Energy | 3718.46645496 | Eh |
| Potential Energy | -2912.02066853 | Eh |
| Kinetic Energy | 1452.91054040 | Eh |
| Virial Ratio | 2.00426701 | |
| Dispersion correction | -0.032208429 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.80717 | 33.51708 | -0.29009 |
| y | 4.67522 | -5.82249 | -1.14727 |
| z | 2.12823 | -1.93997 | 0.18825 |
| μ [Debye] | 3.04572 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.11012814 | Eh |
| Nuclear Repulsion | 3227.21931434 | Eh |
| Dispersion correction | -0.032208429 | Eh |
Report data
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