GENERAL INFO
| Title: | coumoxystrobin_CONF57_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423126 |
| 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 | 1.358207 |
| O1 | C13 | 1.346247 |
| O2 | C18 | 1.341718 |
| O2 | C21 | 1.416065 |
| O3 | C14 | 1.201696 |
| O4 | C29 | 1.335535 |
| O4 | C31 | 1.418568 |
| O5 | C30 | 1.322340 |
| O5 | C32 | 1.419523 |
| O6 | C29 | 1.205683 |
| C7 | C8 | 1.502299 |
| C7 | H34 | 1.090741 |
| C7 | C9 | 1.532964 |
| C7 | H33 | 1.090811 |
| C8 | C10 | 1.357415 |
| C8 | C14 | 1.463307 |
| C9 | H36 | 1.092838 |
| C9 | H35 | 1.094187 |
| C9 | C12 | 1.522994 |
| C10 | C15 | 1.497054 |
| C10 | C11 | 1.447994 |
| C11 | C13 | 1.390109 |
| C11 | C16 | 1.402513 |
| C12 | C20 | 1.522094 |
| C12 | H38 | 1.093761 |
| C12 | H37 | 1.094890 |
| C13 | C17 | 1.387121 |
| C15 | H40 | 1.091571 |
| C15 | H41 | 1.084450 |
| C15 | H39 | 1.091360 |
| C16 | H42 | 1.081316 |
| C16 | C19 | 1.373573 |
| C17 | H43 | 1.079419 |
| C17 | C18 | 1.385462 |
| C18 | C19 | 1.401880 |
| C19 | H44 | 1.081497 |
| C20 | H47 | 1.090173 |
| C20 | H45 | 1.091202 |
| C20 | H46 | 1.091009 |
| C21 | H49 | 1.091059 |
| C21 | H48 | 1.094931 |
| C21 | C22 | 1.507858 |
| C22 | C24 | 1.390655 |
| C22 | C23 | 1.397802 |
| C23 | C26 | 1.482887 |
| C23 | C25 | 1.392576 |
| C24 | C27 | 1.384463 |
| C24 | H50 | 1.082531 |
| C25 | H51 | 1.082352 |
| C25 | C28 | 1.383898 |
| C26 | C29 | 1.471954 |
| C26 | C30 | 1.344326 |
| C27 | C28 | 1.386107 |
| C27 | H52 | 1.082029 |
| C28 | H53 | 1.081946 |
| C30 | H54 | 1.088715 |
| C31 | H57 | 1.086826 |
| C31 | H56 | 1.090668 |
| C31 | H55 | 1.090270 |
| C32 | H60 | 1.091618 |
| C32 | H58 | 1.092311 |
| C32 | H59 | 1.085467 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.11023260 | Eh |
| Nuclear Repulsion | 3246.05802095 | Eh |
| Electronic Energy | -4705.16825356 | Eh |
| One Electron Energy | -8442.40468968 | Eh |
| Two Electron Energy | 3737.23643613 | Eh |
| Potential Energy | -2912.01978123 | Eh |
| Kinetic Energy | 1452.90954862 | Eh |
| Virial Ratio | 2.00426777 | |
| Dispersion correction | -0.032774567 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.14091 | -30.83110 | 0.30981 |
| y | -3.19974 | 4.33253 | 1.13279 |
| z | 7.85136 | -7.47657 | 0.37479 |
| μ [Debye] | 3.13339 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.1102326 | Eh |
| Final Single Point Energy | -1459.14300717 | |
| Nuclear Repulsion | 3246.05802095 | Eh |
| Dispersion correction | -0.032774567 | Eh |
Report data
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