GENERAL INFO
| Title: | Spiromesifen_CONF35_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346982 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C23H30O4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C12 | 1.352431 |
| O1 | C5 | 1.424083 |
| O2 | C10 | 1.355128 |
| O2 | C16 | 1.364332 |
| O3 | C12 | 1.192486 |
| O4 | C16 | 1.192781 |
| C5 | C10 | 1.492532 |
| C5 | C6 | 1.533404 |
| C5 | C7 | 1.528709 |
| C6 | H29 | 1.089913 |
| C6 | H28 | 1.091507 |
| C6 | C8 | 1.542920 |
| C7 | C9 | 1.526345 |
| C7 | H30 | 1.089776 |
| C7 | H31 | 1.093808 |
| C8 | C9 | 1.540056 |
| C8 | H32 | 1.090283 |
| C8 | H33 | 1.088836 |
| C9 | H35 | 1.089786 |
| C9 | H34 | 1.090563 |
| C10 | C11 | 1.327581 |
| C11 | C12 | 1.480756 |
| C11 | C13 | 1.468742 |
| C13 | C17 | 1.396965 |
| C13 | C18 | 1.399950 |
| C14 | C20 | 1.530118 |
| C14 | C15 | 1.547932 |
| C14 | C21 | 1.528178 |
| C14 | C19 | 1.528920 |
| C15 | H37 | 1.091883 |
| C15 | C16 | 1.501029 |
| C15 | H36 | 1.092067 |
| C17 | C22 | 1.390538 |
| C17 | C25 | 1.502098 |
| C18 | C23 | 1.387013 |
| C18 | C26 | 1.499930 |
| C19 | H40 | 1.091478 |
| C19 | H38 | 1.091259 |
| C19 | H39 | 1.091551 |
| C20 | H43 | 1.091807 |
| C20 | H42 | 1.091177 |
| C20 | H41 | 1.091517 |
| C21 | H45 | 1.091357 |
| C21 | H44 | 1.090122 |
| C21 | H46 | 1.091166 |
| C22 | C24 | 1.387118 |
| C22 | H47 | 1.084370 |
| C23 | H48 | 1.084618 |
| C23 | C24 | 1.390047 |
| C24 | C27 | 1.500755 |
| C25 | H51 | 1.091223 |
| C25 | H50 | 1.089148 |
| C25 | H49 | 1.090729 |
| C26 | H54 | 1.089906 |
| C26 | H52 | 1.089091 |
| C26 | H53 | 1.091065 |
| C27 | H55 | 1.089320 |
| C27 | H56 | 1.091386 |
| C27 | H57 | 1.090544 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1195.57637452 | Eh |
| Nuclear Repulsion | 2672.13813529 | Eh |
| Electronic Energy | -3867.71450982 | Eh |
| One Electron Energy | -6937.85398072 | Eh |
| Two Electron Energy | 3070.13947090 | Eh |
| Potential Energy | -2385.82674555 | Eh |
| Kinetic Energy | 1190.25037103 | Eh |
| Virial Ratio | 2.00447469 | |
| Dispersion correction | -0.033539358 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.89755 | -4.27567 | 0.62188 |
| y | 26.85615 | -24.62112 | 2.23503 |
| z | 3.38431 | -2.62032 | 0.76399 |
| μ [Debye] | 6.20832 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1195.57637452 | Eh |
| Final Single Point Energy | -1195.60991388 | |
| Nuclear Repulsion | 2672.13813529 | Eh |
| Dispersion correction | -0.033539358 | Eh |
Report data
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