GENERAL INFO
| Title: | coumoxystrobin_CONF1_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423237 |
| 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 | 1.359029 |
| O1 | C13 | 1.345998 |
| O2 | C18 | 1.341340 |
| O2 | C21 | 1.416734 |
| O3 | C14 | 1.202136 |
| O4 | C29 | 1.335304 |
| O4 | C31 | 1.418398 |
| O5 | C30 | 1.321326 |
| O5 | C32 | 1.420717 |
| O6 | C29 | 1.205840 |
| C7 | H34 | 1.092357 |
| C7 | C8 | 1.503700 |
| C7 | C9 | 1.531937 |
| C7 | H33 | 1.089972 |
| C8 | C10 | 1.357040 |
| C8 | C14 | 1.462232 |
| C9 | H36 | 1.094661 |
| C9 | C12 | 1.523465 |
| C9 | H35 | 1.095259 |
| C10 | C11 | 1.445887 |
| C10 | C15 | 1.496962 |
| C11 | C16 | 1.402292 |
| C11 | C13 | 1.390422 |
| C12 | H38 | 1.092550 |
| C12 | C20 | 1.521946 |
| C12 | H37 | 1.093442 |
| C13 | C17 | 1.386619 |
| C15 | H39 | 1.091347 |
| C15 | H41 | 1.085251 |
| C15 | H40 | 1.091565 |
| C16 | H42 | 1.081553 |
| C16 | C19 | 1.373703 |
| C17 | H43 | 1.078969 |
| C17 | C18 | 1.385471 |
| C18 | C19 | 1.402183 |
| C19 | H44 | 1.081511 |
| C20 | H46 | 1.091550 |
| C20 | H47 | 1.091381 |
| C20 | H45 | 1.090033 |
| C21 | H49 | 1.090797 |
| C21 | H48 | 1.094617 |
| C21 | C22 | 1.508273 |
| C22 | C24 | 1.390901 |
| C22 | C23 | 1.397990 |
| C23 | C26 | 1.482743 |
| C23 | C25 | 1.393029 |
| C24 | C27 | 1.384248 |
| C24 | H50 | 1.082594 |
| C25 | H51 | 1.082298 |
| C25 | C28 | 1.383713 |
| C26 | C29 | 1.472393 |
| C26 | C30 | 1.345117 |
| C27 | C28 | 1.386104 |
| C27 | H52 | 1.082047 |
| C28 | H53 | 1.081974 |
| C30 | H54 | 1.088707 |
| C31 | H55 | 1.086844 |
| C31 | H57 | 1.090736 |
| C31 | H56 | 1.090287 |
| C32 | H58 | 1.091632 |
| C32 | H59 | 1.092281 |
| C32 | H60 | 1.085174 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.11003038 | Eh |
| Nuclear Repulsion | 3255.50029849 | Eh |
| Electronic Energy | -4714.61032887 | Eh |
| One Electron Energy | -8461.36553921 | Eh |
| Two Electron Energy | 3746.75521034 | Eh |
| Potential Energy | -2912.01687642 | Eh |
| Kinetic Energy | 1452.90684604 | Eh |
| Virial Ratio | 2.00426950 | |
| Dispersion correction | -0.032783504 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.27615 | -30.01755 | 0.25860 |
| y | -4.25800 | 5.45038 | 1.19238 |
| z | 6.24873 | -6.06955 | 0.17918 |
| μ [Debye] | 3.13451 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.11003038 | Eh |
| Final Single Point Energy | -1459.14281388 | |
| Nuclear Repulsion | 3255.50029849 | Eh |
| Dispersion correction | -0.032783504 | Eh |
Report data
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