GENERAL INFO
| Title: | coumoxystrobin_CONF66_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423116 |
| 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 | 1.359012 |
| O1 | C13 | 1.346426 |
| O2 | C18 | 1.341521 |
| O2 | C21 | 1.416090 |
| O3 | C14 | 1.202093 |
| O4 | C29 | 1.335287 |
| O4 | C31 | 1.418488 |
| O5 | C30 | 1.322082 |
| O5 | C32 | 1.420174 |
| O6 | C29 | 1.205720 |
| C7 | H33 | 1.091210 |
| C7 | C9 | 1.530454 |
| C7 | C8 | 1.501073 |
| C7 | H34 | 1.090763 |
| C8 | C10 | 1.356548 |
| C8 | C14 | 1.461567 |
| C9 | C12 | 1.525018 |
| C9 | H36 | 1.095364 |
| C9 | H35 | 1.092513 |
| C10 | C15 | 1.497036 |
| C10 | C11 | 1.446178 |
| C11 | C13 | 1.390394 |
| C11 | C16 | 1.402359 |
| C12 | C20 | 1.523138 |
| C12 | H37 | 1.092833 |
| C12 | H38 | 1.093914 |
| C13 | C17 | 1.386968 |
| C15 | H39 | 1.091317 |
| C15 | H40 | 1.085449 |
| C15 | H41 | 1.091656 |
| C16 | H42 | 1.081506 |
| C16 | C19 | 1.373322 |
| C17 | H43 | 1.079202 |
| C17 | C18 | 1.385365 |
| C18 | C19 | 1.402200 |
| C19 | H44 | 1.081548 |
| C20 | H45 | 1.090663 |
| C20 | H46 | 1.090055 |
| C20 | H47 | 1.091948 |
| C21 | H48 | 1.094838 |
| C21 | H49 | 1.090889 |
| C21 | C22 | 1.507828 |
| C22 | C23 | 1.397634 |
| C22 | C24 | 1.390827 |
| C23 | C25 | 1.392909 |
| C23 | C26 | 1.482757 |
| C24 | H50 | 1.082571 |
| C24 | C27 | 1.384141 |
| C25 | H51 | 1.082320 |
| C25 | C28 | 1.383617 |
| C26 | C30 | 1.344971 |
| C26 | C29 | 1.472354 |
| C27 | H52 | 1.082037 |
| C27 | C28 | 1.386183 |
| C28 | H53 | 1.081918 |
| C30 | H54 | 1.088640 |
| C31 | H57 | 1.090739 |
| C31 | H56 | 1.090233 |
| C31 | H55 | 1.086814 |
| C32 | H59 | 1.091703 |
| C32 | H60 | 1.092218 |
| C32 | H58 | 1.085201 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.11033138 | Eh |
| Nuclear Repulsion | 3224.59326177 | Eh |
| Electronic Energy | -4683.70359314 | Eh |
| One Electron Energy | -8399.50104837 | Eh |
| Two Electron Energy | 3715.79745523 | Eh |
| Potential Energy | -2912.02125392 | Eh |
| Kinetic Energy | 1452.91092254 | Eh |
| Virial Ratio | 2.00426689 | |
| Dispersion correction | -0.032324171 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.33521 | -34.98152 | 0.35369 |
| y | -1.52254 | 2.67805 | 1.15550 |
| z | 2.46359 | -2.24003 | 0.22356 |
| μ [Debye] | 3.12368 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.11033138 | Eh |
| Final Single Point Energy | -1459.14265555 | |
| Nuclear Repulsion | 3224.59326177 | Eh |
| Dispersion correction | -0.032324171 | Eh |
Report data
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