GENERAL INFO
| Title: | Spiromesifen_CONF5_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346980 |
| 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 | C5 | 1.424268 |
| O1 | C12 | 1.351629 |
| O2 | C16 | 1.365239 |
| O2 | C10 | 1.357401 |
| O3 | C12 | 1.192745 |
| O4 | C16 | 1.193540 |
| C5 | C10 | 1.492237 |
| C5 | C6 | 1.529161 |
| C5 | C7 | 1.527291 |
| C6 | C8 | 1.537645 |
| C6 | H29 | 1.090335 |
| C6 | H28 | 1.092050 |
| C7 | H30 | 1.089453 |
| C7 | C9 | 1.530921 |
| C7 | H31 | 1.092351 |
| C8 | H32 | 1.089652 |
| C8 | C9 | 1.546233 |
| C8 | H33 | 1.089015 |
| C9 | H35 | 1.089527 |
| C9 | H34 | 1.089618 |
| C10 | C11 | 1.327675 |
| C11 | C12 | 1.480032 |
| C11 | C13 | 1.468707 |
| C13 | C18 | 1.399298 |
| C13 | C17 | 1.396792 |
| C14 | C20 | 1.528306 |
| C14 | C19 | 1.527237 |
| C14 | C21 | 1.529939 |
| C14 | C15 | 1.548455 |
| C15 | C16 | 1.500500 |
| C15 | H36 | 1.093152 |
| C15 | H37 | 1.091474 |
| C17 | C25 | 1.501404 |
| C17 | C22 | 1.389987 |
| C18 | C23 | 1.388082 |
| C18 | C26 | 1.500092 |
| C19 | H39 | 1.091140 |
| C19 | H38 | 1.092070 |
| C19 | H40 | 1.090400 |
| C20 | H42 | 1.091395 |
| C20 | H41 | 1.091643 |
| C20 | H43 | 1.088906 |
| C21 | H45 | 1.091937 |
| C21 | H46 | 1.091975 |
| C21 | H44 | 1.091127 |
| C22 | C24 | 1.387571 |
| C22 | H47 | 1.084322 |
| C23 | C24 | 1.389916 |
| C23 | H48 | 1.084568 |
| C24 | C27 | 1.500750 |
| C25 | H50 | 1.089170 |
| C25 | H51 | 1.091503 |
| C25 | H49 | 1.090606 |
| C26 | H53 | 1.088844 |
| C26 | H54 | 1.090791 |
| C26 | H52 | 1.089647 |
| C27 | H57 | 1.089372 |
| C27 | H55 | 1.091542 |
| C27 | H56 | 1.090308 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1195.57701113 | Eh |
| Nuclear Repulsion | 2714.70583529 | Eh |
| Electronic Energy | -3910.28284642 | Eh |
| One Electron Energy | -7023.12066900 | Eh |
| Two Electron Energy | 3112.83782258 | Eh |
| Potential Energy | -2385.83686479 | Eh |
| Kinetic Energy | 1190.25985366 | Eh |
| Virial Ratio | 2.00446722 | |
| Dispersion correction | -0.035718371 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.86029 | -14.36003 | 0.50026 |
| y | 19.37811 | -17.39925 | 1.97885 |
| z | 4.35589 | -3.42335 | 0.93253 |
| μ [Debye] | 5.70390 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1195.57701113 | Eh |
| Final Single Point Energy | -1195.6127295 | |
| Nuclear Repulsion | 2714.70583529 | Eh |
| Dispersion correction | -0.035718371 | Eh |
Report data
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