GENERAL INFO
| Title: | coumoxystrobin_CONF184_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423199 |
| 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 | 1.358333 |
| O1 | C13 | 1.346085 |
| O2 | C18 | 1.340088 |
| O2 | C21 | 1.418572 |
| O3 | C14 | 1.203282 |
| O4 | C29 | 1.338559 |
| O4 | C31 | 1.419357 |
| O5 | C30 | 1.323461 |
| O5 | C32 | 1.419176 |
| O6 | C29 | 1.204358 |
| C7 | C9 | 1.534397 |
| C7 | H34 | 1.089339 |
| C7 | C8 | 1.505104 |
| C7 | H33 | 1.092656 |
| C8 | C10 | 1.357981 |
| C8 | C14 | 1.461291 |
| C9 | H36 | 1.093840 |
| C9 | H35 | 1.094740 |
| C9 | C12 | 1.525744 |
| C10 | C11 | 1.445516 |
| C10 | C15 | 1.497175 |
| C11 | C13 | 1.390168 |
| C11 | C16 | 1.402741 |
| C12 | C20 | 1.522319 |
| C12 | H38 | 1.093251 |
| C12 | H37 | 1.093748 |
| C13 | C17 | 1.386369 |
| C15 | H40 | 1.085330 |
| C15 | H41 | 1.091735 |
| C15 | H39 | 1.091097 |
| C16 | H42 | 1.081480 |
| C16 | C19 | 1.373318 |
| C17 | C18 | 1.385672 |
| C17 | H43 | 1.078829 |
| C18 | C19 | 1.402812 |
| C19 | H44 | 1.081543 |
| C20 | H46 | 1.091842 |
| C20 | H47 | 1.090209 |
| C20 | H45 | 1.088620 |
| C21 | C22 | 1.507979 |
| C21 | H49 | 1.089998 |
| C21 | H48 | 1.094405 |
| C22 | C23 | 1.396960 |
| C22 | C24 | 1.391333 |
| C23 | C26 | 1.482873 |
| C23 | C25 | 1.392624 |
| C24 | C27 | 1.383634 |
| C24 | H50 | 1.082535 |
| C25 | H51 | 1.082240 |
| C25 | C28 | 1.383299 |
| C26 | C29 | 1.470651 |
| C26 | C30 | 1.345726 |
| C27 | H52 | 1.082017 |
| C27 | C28 | 1.386096 |
| C28 | H53 | 1.081877 |
| C30 | H54 | 1.087438 |
| C31 | H57 | 1.087030 |
| C31 | H56 | 1.090183 |
| C31 | H55 | 1.090595 |
| C32 | H59 | 1.091800 |
| C32 | H58 | 1.091487 |
| C32 | H60 | 1.084966 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10879157 | Eh |
| Nuclear Repulsion | 3272.44972920 | Eh |
| Electronic Energy | -4731.55852077 | Eh |
| One Electron Energy | -8495.50078836 | Eh |
| Two Electron Energy | 3763.94226759 | Eh |
| Potential Energy | -2912.00784459 | Eh |
| Kinetic Energy | 1452.89905302 | Eh |
| Virial Ratio | 2.00427403 | |
| Dispersion correction | -0.033060905 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.65989 | -28.12756 | 0.53233 |
| y | -6.43369 | 6.50151 | 0.06782 |
| z | -6.51883 | 7.04307 | 0.52424 |
| μ [Debye] | 1.90686 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10879157 | Eh |
| Final Single Point Energy | -1459.14185248 | |
| Nuclear Repulsion | 3272.4497292 | Eh |
| Dispersion correction | -0.033060905 | Eh |
Report data
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