GENERAL INFO
| Title: | coumoxystrobin_CONF189_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423197 |
| 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 | 1.360109 |
| O1 | C13 | 1.346371 |
| O2 | C18 | 1.338908 |
| O2 | C21 | 1.419749 |
| O3 | C14 | 1.202394 |
| O4 | C29 | 1.338190 |
| O4 | C31 | 1.419300 |
| O5 | C30 | 1.322655 |
| O5 | C32 | 1.420869 |
| O6 | C29 | 1.204462 |
| C7 | H34 | 1.092339 |
| C7 | C8 | 1.504214 |
| C7 | C9 | 1.532323 |
| C7 | H33 | 1.090016 |
| C8 | C10 | 1.357458 |
| C8 | C14 | 1.461404 |
| C9 | H36 | 1.094664 |
| C9 | C12 | 1.523316 |
| C9 | H35 | 1.095326 |
| C10 | C11 | 1.445286 |
| C10 | C15 | 1.496907 |
| C11 | C16 | 1.402633 |
| C11 | C13 | 1.390123 |
| C12 | H38 | 1.092576 |
| C12 | C20 | 1.522090 |
| C12 | H37 | 1.093246 |
| C13 | C17 | 1.386360 |
| C15 | H41 | 1.091355 |
| C15 | H40 | 1.085266 |
| C15 | H39 | 1.091611 |
| C16 | H42 | 1.081518 |
| C16 | C19 | 1.373006 |
| C17 | H43 | 1.079038 |
| C17 | C18 | 1.385786 |
| C18 | C19 | 1.403007 |
| C19 | H44 | 1.081477 |
| C20 | H45 | 1.091511 |
| C20 | H46 | 1.091369 |
| C20 | H47 | 1.090034 |
| C21 | H49 | 1.090012 |
| C21 | H48 | 1.092747 |
| C21 | C22 | 1.507893 |
| C22 | C23 | 1.397337 |
| C22 | C24 | 1.391920 |
| C23 | C25 | 1.393943 |
| C23 | C26 | 1.482380 |
| C24 | C27 | 1.383253 |
| C24 | H50 | 1.082643 |
| C25 | H51 | 1.082165 |
| C25 | C28 | 1.382769 |
| C26 | C30 | 1.347016 |
| C26 | C29 | 1.470716 |
| C27 | C28 | 1.386457 |
| C27 | H52 | 1.082029 |
| C28 | H53 | 1.081967 |
| C30 | H54 | 1.087356 |
| C31 | H57 | 1.090515 |
| C31 | H55 | 1.090278 |
| C31 | H56 | 1.086988 |
| C32 | H58 | 1.085817 |
| C32 | H60 | 1.092747 |
| C32 | H59 | 1.089673 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10967099 | Eh |
| Nuclear Repulsion | 3255.20449277 | Eh |
| Electronic Energy | -4714.31416376 | Eh |
| One Electron Energy | -8460.93843130 | Eh |
| Two Electron Energy | 3746.62426753 | Eh |
| Potential Energy | -2912.00791994 | Eh |
| Kinetic Energy | 1452.89824895 | Eh |
| Virial Ratio | 2.00427519 | |
| Dispersion correction | -0.032416876 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.88455 | -31.10206 | 0.78248 |
| y | -8.71277 | 8.75974 | 0.04696 |
| z | 7.85785 | -7.65586 | 0.20198 |
| μ [Debye] | 2.05758 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10967099 | Eh |
| Final Single Point Energy | -1459.14208787 | |
| Nuclear Repulsion | 3255.20449277 | Eh |
| Dispersion correction | -0.032416876 | Eh |
Report data
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