GENERAL INFO
| Title: | coumoxystrobin_CONF271_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423149 |
| 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 | 1.357388 |
| O1 | C13 | 1.346230 |
| O2 | C18 | 1.341869 |
| O2 | C21 | 1.416269 |
| O3 | C14 | 1.201933 |
| O4 | C29 | 1.335419 |
| O4 | C31 | 1.418537 |
| O5 | C30 | 1.322284 |
| O5 | C32 | 1.419919 |
| O6 | C29 | 1.205765 |
| C7 | C8 | 1.501031 |
| C7 | H34 | 1.090171 |
| C7 | C9 | 1.534416 |
| C7 | H33 | 1.091947 |
| C8 | C10 | 1.357201 |
| C8 | C14 | 1.462798 |
| C9 | C12 | 1.530686 |
| C9 | H35 | 1.093088 |
| C9 | H36 | 1.092152 |
| C10 | C15 | 1.496846 |
| C10 | C11 | 1.448055 |
| C11 | C13 | 1.390185 |
| C11 | C16 | 1.402834 |
| C12 | H37 | 1.093024 |
| C12 | C20 | 1.525019 |
| C12 | H38 | 1.095024 |
| C13 | C17 | 1.386844 |
| C15 | H39 | 1.091794 |
| C15 | H40 | 1.084401 |
| C15 | H41 | 1.091300 |
| C16 | H42 | 1.081281 |
| C16 | C19 | 1.373688 |
| C17 | H43 | 1.079229 |
| C17 | C18 | 1.385307 |
| C18 | C19 | 1.402003 |
| C19 | H44 | 1.081495 |
| C20 | H45 | 1.090696 |
| C20 | H47 | 1.088437 |
| C20 | H46 | 1.091239 |
| C21 | H49 | 1.091030 |
| C21 | H48 | 1.094994 |
| C21 | C22 | 1.507958 |
| C22 | C24 | 1.390524 |
| C22 | C23 | 1.397972 |
| C23 | C26 | 1.482999 |
| C23 | C25 | 1.392538 |
| C24 | C27 | 1.384525 |
| C24 | H50 | 1.082548 |
| C25 | H51 | 1.082343 |
| C25 | C28 | 1.383955 |
| C26 | C29 | 1.472084 |
| C26 | C30 | 1.344319 |
| C27 | C28 | 1.386057 |
| C27 | H52 | 1.082030 |
| C28 | H53 | 1.081940 |
| C30 | H54 | 1.088715 |
| C31 | H55 | 1.086803 |
| C31 | H57 | 1.090690 |
| C31 | H56 | 1.090266 |
| C32 | H59 | 1.091879 |
| C32 | H60 | 1.092229 |
| C32 | H58 | 1.085531 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10599771 | Eh |
| Nuclear Repulsion | 3281.21600331 | Eh |
| Electronic Energy | -4740.32200101 | Eh |
| One Electron Energy | -8512.74459789 | Eh |
| Two Electron Energy | 3772.42259688 | Eh |
| Potential Energy | -2912.01878037 | Eh |
| Kinetic Energy | 1452.91278267 | Eh |
| Virial Ratio | 2.00426262 | |
| Dispersion correction | -0.034131834 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.42136 | -27.08241 | 0.33895 |
| y | -2.69397 | 3.78312 | 1.08915 |
| z | 7.54225 | -7.13696 | 0.40528 |
| μ [Debye] | 3.07693 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10599771 | Eh |
| Final Single Point Energy | -1459.14012954 | |
| Nuclear Repulsion | 3281.21600331 | Eh |
| Dispersion correction | -0.034131834 | Eh |
Report data
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