GENERAL INFO
| Title: | coumoxystrobin_CONF71_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423112 |
| 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 | 1.357985 |
| O1 | C13 | 1.346298 |
| O2 | C18 | 1.342183 |
| O2 | C21 | 1.416552 |
| O3 | C14 | 1.202500 |
| O4 | C29 | 1.335609 |
| O4 | C31 | 1.419300 |
| O5 | C30 | 1.321750 |
| O5 | C32 | 1.419491 |
| O6 | C29 | 1.205755 |
| C7 | C8 | 1.501194 |
| C7 | H34 | 1.091493 |
| C7 | C9 | 1.531355 |
| C7 | H33 | 1.090456 |
| C8 | C10 | 1.356607 |
| C8 | C14 | 1.461811 |
| C9 | H36 | 1.092309 |
| C9 | C12 | 1.525101 |
| C9 | H35 | 1.095354 |
| C10 | C11 | 1.446832 |
| C10 | C15 | 1.497055 |
| C11 | C16 | 1.402306 |
| C11 | C13 | 1.390420 |
| C12 | H37 | 1.093948 |
| C12 | H38 | 1.092945 |
| C12 | C20 | 1.523086 |
| C13 | C17 | 1.386426 |
| C15 | H40 | 1.091703 |
| C15 | H41 | 1.085342 |
| C15 | H39 | 1.091235 |
| C16 | H42 | 1.081527 |
| C16 | C19 | 1.373821 |
| C17 | H43 | 1.078740 |
| C17 | C18 | 1.384953 |
| C18 | C19 | 1.402160 |
| C19 | H44 | 1.081543 |
| C20 | H45 | 1.090104 |
| C20 | H46 | 1.090659 |
| C20 | H47 | 1.091953 |
| C21 | H48 | 1.095001 |
| C21 | H49 | 1.090746 |
| C21 | C22 | 1.508123 |
| C22 | C23 | 1.397501 |
| C22 | C24 | 1.390959 |
| C23 | C26 | 1.482564 |
| C23 | C25 | 1.392923 |
| C24 | C27 | 1.383948 |
| C24 | H50 | 1.082578 |
| C25 | H51 | 1.082320 |
| C25 | C28 | 1.383559 |
| C26 | C30 | 1.345084 |
| C26 | C29 | 1.472328 |
| C27 | H52 | 1.081993 |
| C27 | C28 | 1.386138 |
| C28 | H53 | 1.081925 |
| C30 | H54 | 1.088773 |
| C31 | H56 | 1.090587 |
| C31 | H55 | 1.090238 |
| C31 | H57 | 1.086828 |
| C32 | H58 | 1.092517 |
| C32 | H59 | 1.092338 |
| C32 | H60 | 1.085778 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.11016973 | Eh |
| Nuclear Repulsion | 3234.02852348 | Eh |
| Electronic Energy | -4693.13869322 | Eh |
| One Electron Energy | -8418.43160871 | Eh |
| Two Electron Energy | 3725.29291549 | Eh |
| Potential Energy | -2912.01593933 | Eh |
| Kinetic Energy | 1452.90576960 | Eh |
| Virial Ratio | 2.00427034 | |
| Dispersion correction | -0.032352619 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.34648 | -33.99895 | 0.34753 |
| y | 0.55665 | 0.60619 | 1.16284 |
| z | -5.14355 | 5.12753 | -0.01601 |
| μ [Debye] | 3.08514 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.11016973 | Eh |
| Final Single Point Energy | -1459.14252235 | |
| Nuclear Repulsion | 3234.02852348 | Eh |
| Dispersion correction | -0.032352619 | Eh |
Report data
This HTML file
