GENERAL INFO
| Title: | coumoxystrobin_CONF258_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/232889 |
| 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 | 1.361654 |
| O1 | C13 | 1.347884 |
| O2 | C21 | 1.408628 |
| O2 | C18 | 1.341596 |
| O3 | C14 | 1.198828 |
| O4 | C31 | 1.418013 |
| O4 | C29 | 1.336046 |
| O5 | C32 | 1.413422 |
| O5 | C30 | 1.325472 |
| O6 | C29 | 1.205467 |
| C7 | C9 | 1.529600 |
| C7 | C8 | 1.501222 |
| C7 | H34 | 1.092151 |
| C7 | H33 | 1.090868 |
| C8 | C14 | 1.464976 |
| C8 | C10 | 1.354967 |
| C9 | C12 | 1.522690 |
| C9 | H36 | 1.095252 |
| C9 | H35 | 1.093339 |
| C10 | C15 | 1.497097 |
| C10 | C11 | 1.447231 |
| C11 | C13 | 1.396114 |
| C11 | C16 | 1.395459 |
| C12 | C20 | 1.521615 |
| C12 | H38 | 1.094710 |
| C12 | H37 | 1.093781 |
| C13 | C17 | 1.381876 |
| C15 | H41 | 1.091661 |
| C15 | H39 | 1.091313 |
| C15 | H40 | 1.085397 |
| C16 | C19 | 1.378624 |
| C16 | H42 | 1.081383 |
| C17 | C18 | 1.389569 |
| C17 | H43 | 1.082423 |
| C18 | C19 | 1.397121 |
| C19 | H44 | 1.079542 |
| C20 | H46 | 1.091297 |
| C20 | H45 | 1.090938 |
| C20 | H47 | 1.090083 |
| C21 | C22 | 1.510015 |
| C21 | H49 | 1.097329 |
| C21 | H48 | 1.090710 |
| C22 | C23 | 1.399330 |
| C22 | C24 | 1.391272 |
| C23 | C26 | 1.480075 |
| C23 | C25 | 1.393581 |
| C24 | C27 | 1.384298 |
| C24 | H50 | 1.084678 |
| C25 | C28 | 1.384150 |
| C25 | H51 | 1.082107 |
| C26 | C29 | 1.470632 |
| C26 | C30 | 1.342515 |
| C27 | C28 | 1.385113 |
| C27 | H52 | 1.081981 |
| C28 | H53 | 1.081920 |
| C30 | H54 | 1.087918 |
| C31 | H56 | 1.090579 |
| C31 | H55 | 1.090523 |
| C31 | H57 | 1.087081 |
| C32 | H58 | 1.093011 |
| C32 | H60 | 1.092367 |
| C32 | H59 | 1.087075 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10337797 | Eh |
| Nuclear Repulsion | 3311.79720098 | Eh |
| Electronic Energy | -4770.90057895 | Eh |
| One Electron Energy | -8573.66420142 | Eh |
| Two Electron Energy | 3802.76362248 | Eh |
| Potential Energy | -2912.03631673 | Eh |
| Kinetic Energy | 1452.93293877 | Eh |
| Virial Ratio | 2.00424689 | |
| Dispersion correction | -0.035531414 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.24098 | 33.68496 | 0.44398 |
| y | -5.64636 | 3.79143 | -1.85492 |
| z | -9.05375 | 7.39757 | -1.65618 |
| μ [Debye] | 6.42064 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10337797 | Eh |
| Nuclear Repulsion | 3311.79720098 | Eh |
| Dispersion correction | -0.035531414 | Eh |
Report data
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