GENERAL INFO
| Title: | coumoxystrobin_CONF84_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423103 |
| 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 | 1.359427 |
| O1 | C13 | 1.346875 |
| O2 | C18 | 1.341720 |
| O2 | C21 | 1.415852 |
| O3 | C14 | 1.201963 |
| O4 | C29 | 1.335586 |
| O4 | C31 | 1.418312 |
| O5 | C30 | 1.321966 |
| O5 | C32 | 1.420355 |
| O6 | C29 | 1.205667 |
| C7 | C8 | 1.501401 |
| C7 | H34 | 1.092359 |
| C7 | H33 | 1.089977 |
| C7 | C9 | 1.530669 |
| C8 | C10 | 1.356388 |
| C8 | C14 | 1.462088 |
| C9 | H36 | 1.094114 |
| C9 | C12 | 1.525567 |
| C9 | H35 | 1.093648 |
| C10 | C11 | 1.446395 |
| C10 | C15 | 1.496914 |
| C11 | C13 | 1.390565 |
| C11 | C16 | 1.402014 |
| C12 | H37 | 1.094832 |
| C12 | H38 | 1.092997 |
| C12 | C20 | 1.522858 |
| C13 | C17 | 1.387089 |
| C15 | H41 | 1.085274 |
| C15 | H40 | 1.091403 |
| C15 | H39 | 1.091555 |
| C16 | H42 | 1.081439 |
| C16 | C19 | 1.373414 |
| C17 | H43 | 1.079457 |
| C17 | C18 | 1.385905 |
| C18 | C19 | 1.401815 |
| C19 | H44 | 1.081490 |
| C20 | H46 | 1.091114 |
| C20 | H45 | 1.090254 |
| C20 | H47 | 1.090128 |
| C21 | H48 | 1.094718 |
| C21 | H49 | 1.091023 |
| C21 | C22 | 1.507651 |
| C22 | C24 | 1.390541 |
| C22 | C23 | 1.398032 |
| C23 | C26 | 1.481917 |
| C23 | C25 | 1.392555 |
| C24 | C27 | 1.384322 |
| C24 | H50 | 1.082574 |
| C25 | H51 | 1.082287 |
| C25 | C28 | 1.383784 |
| C26 | C29 | 1.472188 |
| C26 | C30 | 1.345010 |
| C27 | C28 | 1.386135 |
| C27 | H52 | 1.082024 |
| C28 | H53 | 1.081926 |
| C30 | H54 | 1.088682 |
| C31 | H57 | 1.090841 |
| C31 | H56 | 1.090328 |
| C31 | H55 | 1.086749 |
| C32 | H59 | 1.091668 |
| C32 | H60 | 1.092174 |
| C32 | H58 | 1.085477 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.11008319 | Eh |
| Nuclear Repulsion | 3226.26888229 | Eh |
| Electronic Energy | -4685.37896548 | Eh |
| One Electron Energy | -8402.89020276 | Eh |
| Two Electron Energy | 3717.51123728 | Eh |
| Potential Energy | -2912.01791336 | Eh |
| Kinetic Energy | 1452.90783017 | Eh |
| Virial Ratio | 2.00426886 | |
| Dispersion correction | -0.032198533 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.88255 | -33.59054 | 0.29201 |
| y | -4.62444 | 5.76839 | 1.14395 |
| z | 2.11323 | -1.91511 | 0.19812 |
| μ [Debye] | 3.04289 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.11008319 | Eh |
| Final Single Point Energy | -1459.14228172 | |
| Nuclear Repulsion | 3226.26888229 | Eh |
| Dispersion correction | -0.032198533 | Eh |
Report data
This HTML file
