GENERAL INFO
| Title: | coumoxystrobin_CONF11_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423227 |
| 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 | 1.359552 |
| O1 | C13 | 1.345966 |
| O2 | C18 | 1.341555 |
| O2 | C21 | 1.417021 |
| O3 | C14 | 1.202046 |
| O4 | C29 | 1.335635 |
| O4 | C31 | 1.419073 |
| O5 | C30 | 1.321420 |
| O5 | C32 | 1.420118 |
| O6 | C29 | 1.205631 |
| C7 | H33 | 1.092205 |
| C7 | H34 | 1.090011 |
| C7 | C9 | 1.532345 |
| C7 | C8 | 1.503987 |
| C8 | C10 | 1.357071 |
| C8 | C14 | 1.461970 |
| C9 | H35 | 1.094643 |
| C9 | C12 | 1.523354 |
| C9 | H36 | 1.095306 |
| C10 | C11 | 1.445922 |
| C10 | C15 | 1.496976 |
| C11 | C13 | 1.390366 |
| C11 | C16 | 1.402365 |
| C12 | H38 | 1.093292 |
| C12 | H37 | 1.092506 |
| C12 | C20 | 1.521780 |
| C13 | C17 | 1.386735 |
| C15 | H40 | 1.085648 |
| C15 | H39 | 1.091670 |
| C15 | H41 | 1.091906 |
| C16 | H42 | 1.081507 |
| C16 | C19 | 1.373562 |
| C17 | H43 | 1.078899 |
| C17 | C18 | 1.385221 |
| C18 | C19 | 1.402156 |
| C19 | H44 | 1.081505 |
| C20 | H47 | 1.090047 |
| C20 | H45 | 1.091413 |
| C20 | H46 | 1.091556 |
| C21 | H48 | 1.094636 |
| C21 | H49 | 1.090696 |
| C21 | C22 | 1.508204 |
| C22 | C24 | 1.391319 |
| C22 | C23 | 1.397509 |
| C23 | C26 | 1.482690 |
| C23 | C25 | 1.393315 |
| C24 | C27 | 1.383912 |
| C24 | H50 | 1.082655 |
| C25 | H51 | 1.082278 |
| C25 | C28 | 1.383609 |
| C26 | C30 | 1.345477 |
| C26 | C29 | 1.472828 |
| C27 | H52 | 1.082117 |
| C27 | C28 | 1.386233 |
| C28 | H53 | 1.082052 |
| C30 | H54 | 1.088739 |
| C31 | H55 | 1.090584 |
| C31 | H57 | 1.090195 |
| C31 | H56 | 1.086849 |
| C32 | H58 | 1.090822 |
| C32 | H59 | 1.092376 |
| C32 | H60 | 1.085331 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10997894 | Eh |
| Nuclear Repulsion | 3267.83241197 | Eh |
| Electronic Energy | -4726.94239091 | Eh |
| One Electron Energy | -8486.04849882 | Eh |
| Two Electron Energy | 3759.10610791 | Eh |
| Potential Energy | -2912.01368036 | Eh |
| Kinetic Energy | 1452.90370141 | Eh |
| Virial Ratio | 2.00427164 | |
| Dispersion correction | -0.032965600 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.32204 | -28.02092 | 0.30112 |
| y | 0.42115 | 0.81126 | 1.23242 |
| z | -10.49601 | 10.37291 | -0.12310 |
| μ [Debye] | 3.23985 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10997894 | Eh |
| Final Single Point Energy | -1459.14294454 | |
| Nuclear Repulsion | 3267.83241197 | Eh |
| Dispersion correction | -0.032965600 | Eh |
Report data
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