GENERAL INFO
| Title: | Spiromesifen_CONF6_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346979 |
| 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 | 1.351431 |
| O1 | C5 | 1.423422 |
| O2 | C16 | 1.366023 |
| O2 | C10 | 1.357244 |
| O3 | C12 | 1.192569 |
| O4 | C16 | 1.192836 |
| C5 | C10 | 1.492621 |
| C5 | C7 | 1.528870 |
| C5 | C6 | 1.527600 |
| C6 | H29 | 1.089712 |
| C6 | H28 | 1.092728 |
| C6 | C8 | 1.530792 |
| C7 | H30 | 1.090317 |
| C7 | C9 | 1.538318 |
| C7 | H31 | 1.092109 |
| C8 | H32 | 1.089670 |
| C8 | C9 | 1.546183 |
| C8 | H33 | 1.089736 |
| C9 | H35 | 1.089809 |
| C9 | H34 | 1.089147 |
| C10 | C11 | 1.328037 |
| C11 | C12 | 1.480386 |
| C11 | C13 | 1.468966 |
| C13 | C18 | 1.397008 |
| C13 | C17 | 1.399550 |
| C14 | C20 | 1.529643 |
| C14 | C21 | 1.528551 |
| C14 | C19 | 1.527786 |
| C14 | C15 | 1.548300 |
| C15 | C16 | 1.500327 |
| C15 | H36 | 1.091871 |
| C15 | H37 | 1.092464 |
| C17 | C25 | 1.500051 |
| C17 | C22 | 1.388012 |
| C18 | C26 | 1.501722 |
| C18 | C23 | 1.390375 |
| C19 | H38 | 1.091294 |
| C19 | H39 | 1.092047 |
| C19 | H40 | 1.090065 |
| C20 | H41 | 1.091802 |
| C20 | H42 | 1.091109 |
| C20 | H43 | 1.091972 |
| C21 | H44 | 1.089983 |
| C21 | H45 | 1.091335 |
| C21 | H46 | 1.091393 |
| C22 | H47 | 1.084585 |
| C22 | C24 | 1.389772 |
| C23 | H48 | 1.084339 |
| C23 | C24 | 1.387470 |
| C24 | C27 | 1.500739 |
| C25 | H51 | 1.089083 |
| C25 | H49 | 1.089330 |
| C25 | H50 | 1.091119 |
| C26 | H52 | 1.089162 |
| C26 | H54 | 1.091421 |
| C26 | H53 | 1.090645 |
| C27 | H57 | 1.090236 |
| C27 | H55 | 1.091637 |
| C27 | H56 | 1.089349 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1195.57700630 | Eh |
| Nuclear Repulsion | 2712.42484426 | Eh |
| Electronic Energy | -3908.00185057 | Eh |
| One Electron Energy | -7018.57938036 | Eh |
| Two Electron Energy | 3110.57752979 | Eh |
| Potential Energy | -2385.83198616 | Eh |
| Kinetic Energy | 1190.25497986 | Eh |
| Virial Ratio | 2.00447133 | |
| Dispersion correction | -0.035469623 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.21410 | -13.78594 | 0.42816 |
| y | 19.75947 | -17.68263 | 2.07684 |
| z | -4.41466 | 3.63887 | -0.77580 |
| μ [Debye] | 5.73931 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1195.5770063 | Eh |
| Final Single Point Energy | -1195.61247592 | |
| Nuclear Repulsion | 2712.42484426 | Eh |
| Dispersion correction | -0.035469623 | Eh |
Report data
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