GENERAL INFO
| Title: | coumoxystrobin_CONF81_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423105 |
| 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 | 1.357820 |
| O1 | C13 | 1.346196 |
| O2 | C18 | 1.342091 |
| O2 | C21 | 1.416445 |
| O3 | C14 | 1.202324 |
| O4 | C29 | 1.335677 |
| O4 | C31 | 1.419263 |
| O5 | C30 | 1.321902 |
| O5 | C32 | 1.419506 |
| O6 | C29 | 1.205657 |
| C7 | H34 | 1.090194 |
| C7 | C9 | 1.531311 |
| C7 | H33 | 1.091907 |
| C7 | C8 | 1.501360 |
| C8 | C10 | 1.356612 |
| C8 | C14 | 1.462087 |
| C9 | C12 | 1.525922 |
| C9 | H36 | 1.093411 |
| C9 | H35 | 1.094204 |
| C10 | C11 | 1.447108 |
| C10 | C15 | 1.497048 |
| C11 | C16 | 1.402491 |
| C11 | C13 | 1.390394 |
| C12 | H38 | 1.094733 |
| C12 | C20 | 1.522973 |
| C12 | H37 | 1.093099 |
| C13 | C17 | 1.386659 |
| C15 | H40 | 1.091671 |
| C15 | H39 | 1.091264 |
| C15 | H41 | 1.085313 |
| C16 | H42 | 1.081512 |
| C16 | C19 | 1.373789 |
| C17 | H43 | 1.078873 |
| C17 | C18 | 1.384902 |
| C18 | C19 | 1.402305 |
| C19 | H44 | 1.081541 |
| C20 | H46 | 1.090155 |
| C20 | H47 | 1.091111 |
| C20 | H45 | 1.090182 |
| C21 | H48 | 1.095012 |
| C21 | H49 | 1.090813 |
| C21 | C22 | 1.508122 |
| C22 | C23 | 1.397479 |
| C22 | C24 | 1.391031 |
| C23 | C26 | 1.482670 |
| C23 | C25 | 1.392984 |
| C24 | C27 | 1.383938 |
| C24 | H50 | 1.082621 |
| C25 | H51 | 1.082320 |
| C25 | C28 | 1.383466 |
| C26 | C30 | 1.344963 |
| C26 | C29 | 1.472390 |
| C27 | H52 | 1.082014 |
| C27 | C28 | 1.386215 |
| C28 | H53 | 1.081923 |
| C30 | H54 | 1.088784 |
| C31 | H57 | 1.090623 |
| C31 | H56 | 1.090236 |
| C31 | H55 | 1.086859 |
| C32 | H59 | 1.092282 |
| C32 | H60 | 1.092096 |
| C32 | H58 | 1.085553 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.11014100 | Eh |
| Nuclear Repulsion | 3234.47330177 | Eh |
| Electronic Energy | -4693.58344277 | Eh |
| One Electron Energy | -8419.36654874 | Eh |
| Two Electron Energy | 3725.78310597 | Eh |
| Potential Energy | -2912.01337128 | Eh |
| Kinetic Energy | 1452.90323028 | Eh |
| Virial Ratio | 2.00427207 | |
| Dispersion correction | -0.032222344 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.73217 | -32.43751 | 0.29466 |
| y | -2.72031 | 3.91719 | 1.19688 |
| z | -5.69169 | 5.67077 | -0.02092 |
| μ [Debye] | 3.13351 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.110141 | Eh |
| Final Single Point Energy | -1459.14236334 | |
| Nuclear Repulsion | 3234.47330177 | Eh |
| Dispersion correction | -0.032222344 | Eh |
Report data
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