GENERAL INFO
| Title: | coumoxystrobin_CONF82_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423104 |
| 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 | 1.358121 |
| O1 | C13 | 1.346249 |
| O2 | C18 | 1.340566 |
| O2 | C21 | 1.417116 |
| O3 | C14 | 1.202573 |
| O4 | C29 | 1.335977 |
| O4 | C31 | 1.418228 |
| O5 | C32 | 1.421164 |
| O5 | C30 | 1.317836 |
| O6 | C29 | 1.206177 |
| C7 | H33 | 1.091326 |
| C7 | C9 | 1.530672 |
| C7 | C8 | 1.500834 |
| C7 | H34 | 1.090608 |
| C8 | C10 | 1.356559 |
| C8 | C14 | 1.461207 |
| C9 | C12 | 1.524732 |
| C9 | H36 | 1.095354 |
| C9 | H35 | 1.092509 |
| C10 | C15 | 1.497038 |
| C10 | C11 | 1.446306 |
| C11 | C13 | 1.390602 |
| C11 | C16 | 1.402077 |
| C12 | C20 | 1.522878 |
| C12 | H37 | 1.092818 |
| C12 | H38 | 1.093896 |
| C13 | C17 | 1.386432 |
| C15 | H41 | 1.091367 |
| C15 | H39 | 1.085427 |
| C15 | H40 | 1.091597 |
| C16 | H42 | 1.081501 |
| C16 | C19 | 1.373400 |
| C17 | H43 | 1.079690 |
| C17 | C18 | 1.385648 |
| C18 | C19 | 1.402150 |
| C19 | H44 | 1.081502 |
| C20 | H45 | 1.090620 |
| C20 | H46 | 1.090071 |
| C20 | H47 | 1.091984 |
| C21 | H48 | 1.094225 |
| C21 | H49 | 1.090662 |
| C21 | C22 | 1.508045 |
| C22 | C23 | 1.398259 |
| C22 | C24 | 1.391293 |
| C23 | C26 | 1.481979 |
| C23 | C25 | 1.393967 |
| C24 | C27 | 1.383772 |
| C24 | H50 | 1.082657 |
| C25 | H51 | 1.082230 |
| C25 | C28 | 1.383236 |
| C26 | C29 | 1.471801 |
| C26 | C30 | 1.347238 |
| C27 | C28 | 1.386303 |
| C27 | H52 | 1.082020 |
| C28 | H53 | 1.082003 |
| C30 | H54 | 1.088720 |
| C31 | H55 | 1.090834 |
| C31 | H57 | 1.090353 |
| C31 | H56 | 1.086882 |
| C32 | H59 | 1.088593 |
| C32 | H58 | 1.092310 |
| C32 | H60 | 1.088124 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10996054 | Eh |
| Nuclear Repulsion | 3225.26840309 | Eh |
| Electronic Energy | -4684.37836363 | Eh |
| One Electron Energy | -8400.86757236 | Eh |
| Two Electron Energy | 3716.48920872 | Eh |
| Potential Energy | -2912.01659288 | Eh |
| Kinetic Energy | 1452.90663234 | Eh |
| Virial Ratio | 2.00426960 | |
| Dispersion correction | -0.032063719 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.93671 | -34.60626 | 0.33045 |
| y | -1.88529 | 3.01892 | 1.13363 |
| z | 2.31410 | -2.29346 | 0.02064 |
| μ [Debye] | 3.00184 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10996054 | Eh |
| Final Single Point Energy | -1459.14202426 | |
| Nuclear Repulsion | 3225.26840309 | Eh |
| Dispersion correction | -0.032063719 | Eh |
Report data
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