GENERAL INFO
| Title: | Spiromesifen_CONF8_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346977 |
| 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 | 1.351715 |
| O1 | C5 | 1.423815 |
| O2 | C16 | 1.366304 |
| O2 | C10 | 1.356741 |
| O3 | C12 | 1.192609 |
| O4 | C16 | 1.192837 |
| C5 | C6 | 1.529014 |
| C5 | C10 | 1.492380 |
| C5 | C7 | 1.527524 |
| C6 | C8 | 1.538263 |
| C6 | H28 | 1.092095 |
| C6 | H29 | 1.090316 |
| C7 | C9 | 1.531070 |
| C7 | H31 | 1.092638 |
| C7 | H30 | 1.089701 |
| C8 | C9 | 1.546183 |
| C8 | H32 | 1.089816 |
| C8 | H33 | 1.089206 |
| C9 | H35 | 1.089646 |
| C9 | H34 | 1.089761 |
| C10 | C11 | 1.328084 |
| C11 | C12 | 1.479290 |
| C11 | C13 | 1.469175 |
| C13 | C17 | 1.396692 |
| C13 | C18 | 1.399654 |
| C14 | C20 | 1.530196 |
| C14 | C19 | 1.528686 |
| C14 | C21 | 1.526863 |
| C14 | C15 | 1.549454 |
| C15 | H37 | 1.092601 |
| C15 | H36 | 1.091788 |
| C15 | C16 | 1.499878 |
| C17 | C25 | 1.502381 |
| C17 | C22 | 1.390638 |
| C18 | C26 | 1.499783 |
| C18 | C23 | 1.387854 |
| C19 | H38 | 1.091273 |
| C19 | H40 | 1.091320 |
| C19 | H39 | 1.090935 |
| C20 | H42 | 1.091126 |
| C20 | H41 | 1.092124 |
| C20 | H43 | 1.091668 |
| C21 | H46 | 1.091409 |
| C21 | H44 | 1.092033 |
| C21 | H45 | 1.088723 |
| C22 | C24 | 1.387221 |
| C22 | H47 | 1.084330 |
| C23 | C24 | 1.390136 |
| C23 | H48 | 1.084632 |
| C24 | C27 | 1.500680 |
| C25 | H49 | 1.089151 |
| C25 | H50 | 1.091257 |
| C25 | H51 | 1.090929 |
| C26 | H53 | 1.089014 |
| C26 | H54 | 1.091168 |
| C26 | H52 | 1.089096 |
| C27 | H56 | 1.090506 |
| C27 | H55 | 1.091430 |
| C27 | H57 | 1.089262 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1195.57650672 | Eh |
| Nuclear Repulsion | 2722.48302876 | Eh |
| Electronic Energy | -3918.05953549 | Eh |
| One Electron Energy | -7038.67240377 | Eh |
| Two Electron Energy | 3120.61286828 | Eh |
| Potential Energy | -2385.83407263 | Eh |
| Kinetic Energy | 1190.25756590 | Eh |
| Virial Ratio | 2.00446873 | |
| Dispersion correction | -0.036149885 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.60471 | -14.12027 | 0.48444 |
| y | 19.31690 | -17.22308 | 2.09383 |
| z | 3.90364 | -3.23244 | 0.67119 |
| μ [Debye] | 5.72288 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1195.57650672 | Eh |
| Final Single Point Energy | -1195.61265661 | |
| Nuclear Repulsion | 2722.48302876 | Eh |
| Dispersion correction | -0.036149885 | Eh |
Report data
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