GENERAL INFO
| Title: | coumoxystrobin_CONF3_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423139 |
| 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 | 1.358626 |
| O1 | C13 | 1.345887 |
| O2 | C18 | 1.341551 |
| O2 | C21 | 1.416754 |
| O3 | C14 | 1.202425 |
| O4 | C31 | 1.418898 |
| O4 | C29 | 1.335558 |
| O5 | C30 | 1.321566 |
| O5 | C32 | 1.419835 |
| O6 | C29 | 1.205714 |
| C7 | H33 | 1.092355 |
| C7 | C9 | 1.532706 |
| C7 | H34 | 1.089764 |
| C7 | C8 | 1.503792 |
| C8 | C10 | 1.356939 |
| C8 | C14 | 1.461980 |
| C9 | H35 | 1.094546 |
| C9 | C12 | 1.523397 |
| C9 | H36 | 1.095284 |
| C10 | C11 | 1.445908 |
| C10 | C15 | 1.497036 |
| C11 | C13 | 1.390348 |
| C11 | C16 | 1.402405 |
| C12 | H38 | 1.093300 |
| C12 | H37 | 1.092633 |
| C12 | C20 | 1.521831 |
| C13 | C17 | 1.386542 |
| C15 | H40 | 1.085377 |
| C15 | H39 | 1.091178 |
| C15 | H41 | 1.091693 |
| C16 | H42 | 1.081500 |
| C16 | C19 | 1.373583 |
| C17 | H43 | 1.078778 |
| C17 | C18 | 1.385127 |
| C18 | C19 | 1.402211 |
| C19 | H44 | 1.081519 |
| C20 | H46 | 1.090057 |
| C20 | H47 | 1.091354 |
| C20 | H45 | 1.091567 |
| C21 | H48 | 1.094784 |
| C21 | H49 | 1.090762 |
| C21 | C22 | 1.508251 |
| C22 | C23 | 1.397551 |
| C22 | C24 | 1.391152 |
| C23 | C26 | 1.482481 |
| C23 | C25 | 1.392947 |
| C24 | C27 | 1.383923 |
| C24 | H50 | 1.082626 |
| C25 | H51 | 1.082282 |
| C25 | C28 | 1.383470 |
| C26 | C30 | 1.345380 |
| C26 | C29 | 1.472548 |
| C27 | H52 | 1.082026 |
| C27 | C28 | 1.386209 |
| C28 | H53 | 1.081949 |
| C30 | H54 | 1.088718 |
| C31 | H56 | 1.090607 |
| C31 | H55 | 1.090301 |
| C31 | H57 | 1.086853 |
| C32 | H59 | 1.091849 |
| C32 | H58 | 1.091770 |
| C32 | H60 | 1.085215 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10989792 | Eh |
| Nuclear Repulsion | 3269.37136139 | Eh |
| Electronic Energy | -4728.48125930 | Eh |
| One Electron Energy | -8489.13937977 | Eh |
| Two Electron Energy | 3760.65812047 | Eh |
| Potential Energy | -2912.02016180 | Eh |
| Kinetic Energy | 1452.91026388 | Eh |
| Virial Ratio | 2.00426705 | |
| Dispersion correction | -0.032887518 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.91170 | -27.62070 | 0.29100 |
| y | 1.12076 | 0.05376 | 1.17452 |
| z | -10.61411 | 10.50836 | -0.10575 |
| μ [Debye] | 3.08738 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10989792 | Eh |
| Final Single Point Energy | -1459.14278543 | |
| Nuclear Repulsion | 3269.37136139 | Eh |
| Dispersion correction | -0.032887518 | Eh |
Report data
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