GENERAL INFO
| Title: | coumoxystrobin_CONF276_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423146 |
| 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 | 1.358346 |
| O1 | C13 | 1.346792 |
| O2 | C18 | 1.340083 |
| O2 | C21 | 1.418460 |
| O3 | C14 | 1.202455 |
| O4 | C29 | 1.338683 |
| O4 | C31 | 1.419204 |
| O5 | C30 | 1.323401 |
| O5 | C32 | 1.419743 |
| O6 | C29 | 1.204351 |
| C7 | H33 | 1.090132 |
| C7 | C9 | 1.531031 |
| C7 | C8 | 1.501301 |
| C7 | H34 | 1.092299 |
| C8 | C10 | 1.356888 |
| C8 | C14 | 1.460920 |
| C9 | C12 | 1.525782 |
| C9 | H35 | 1.093470 |
| C9 | H36 | 1.094124 |
| C10 | C15 | 1.496520 |
| C10 | C11 | 1.445833 |
| C11 | C16 | 1.402242 |
| C11 | C13 | 1.390140 |
| C12 | H37 | 1.094804 |
| C12 | C20 | 1.522897 |
| C12 | H38 | 1.092966 |
| C13 | C17 | 1.386692 |
| C15 | H40 | 1.085331 |
| C15 | H39 | 1.091245 |
| C15 | H41 | 1.091669 |
| C16 | C19 | 1.373373 |
| C16 | H42 | 1.081507 |
| C17 | C18 | 1.385680 |
| C17 | H43 | 1.078788 |
| C18 | C19 | 1.402549 |
| C19 | H44 | 1.081522 |
| C20 | H46 | 1.090141 |
| C20 | H45 | 1.091087 |
| C20 | H47 | 1.090186 |
| C21 | C22 | 1.508061 |
| C21 | H49 | 1.094233 |
| C21 | H48 | 1.089970 |
| C22 | C23 | 1.397058 |
| C22 | C24 | 1.391180 |
| C23 | C26 | 1.482571 |
| C23 | C25 | 1.392781 |
| C24 | H50 | 1.082519 |
| C24 | C27 | 1.383791 |
| C25 | H51 | 1.082302 |
| C25 | C28 | 1.383321 |
| C26 | C29 | 1.470388 |
| C26 | C30 | 1.345631 |
| C27 | H52 | 1.082038 |
| C27 | C28 | 1.386175 |
| C28 | H53 | 1.081937 |
| C30 | H54 | 1.087468 |
| C31 | H55 | 1.086989 |
| C31 | H57 | 1.090532 |
| C31 | H56 | 1.090281 |
| C32 | H60 | 1.092663 |
| C32 | H58 | 1.091531 |
| C32 | H59 | 1.085023 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10973331 | Eh |
| Nuclear Repulsion | 3231.77532179 | Eh |
| Electronic Energy | -4690.88505509 | Eh |
| One Electron Energy | -8414.12741453 | Eh |
| Two Electron Energy | 3723.24235944 | Eh |
| Potential Energy | -2912.01652857 | Eh |
| Kinetic Energy | 1452.90679526 | Eh |
| Virial Ratio | 2.00426933 | |
| Dispersion correction | -0.032113326 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.75888 | -34.10075 | 0.65813 |
| y | -8.13878 | 8.26009 | 0.12131 |
| z | 0.93074 | -1.43359 | -0.50284 |
| μ [Debye] | 2.12769 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10973331 | Eh |
| Final Single Point Energy | -1459.14184663 | |
| Nuclear Repulsion | 3231.77532179 | Eh |
| Dispersion correction | -0.032113326 | Eh |
Report data
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