GENERAL INFO
| Title: | Acequinocyl_CONF320_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345338 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H32O4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C17 | 1.360348 |
| O1 | C27 | 1.362339 |
| O2 | C18 | 1.209240 |
| O3 | C22 | 1.207862 |
| O4 | C27 | 1.192693 |
| C5 | H30 | 1.094290 |
| C5 | C6 | 1.530195 |
| C5 | C7 | 1.529736 |
| C5 | H29 | 1.094059 |
| C6 | H31 | 1.095057 |
| C6 | C8 | 1.525267 |
| C6 | H32 | 1.094405 |
| C7 | H34 | 1.094234 |
| C7 | H33 | 1.094412 |
| C7 | C9 | 1.521986 |
| C8 | C10 | 1.525686 |
| C8 | H36 | 1.094591 |
| C8 | H35 | 1.094719 |
| C9 | H37 | 1.091761 |
| C9 | H38 | 1.094389 |
| C9 | C11 | 1.523411 |
| C10 | H40 | 1.095776 |
| C10 | H39 | 1.095603 |
| C10 | C12 | 1.524928 |
| C11 | H41 | 1.092590 |
| C11 | H42 | 1.093225 |
| C11 | C13 | 1.537583 |
| C12 | H44 | 1.095108 |
| C12 | H43 | 1.094620 |
| C12 | C14 | 1.523293 |
| C13 | C15 | 1.499456 |
| C13 | H46 | 1.089666 |
| C13 | H45 | 1.090983 |
| C14 | H47 | 1.094249 |
| C14 | H48 | 1.096093 |
| C14 | C16 | 1.524012 |
| C15 | C17 | 1.338361 |
| C15 | C18 | 1.489295 |
| C16 | C21 | 1.521664 |
| C16 | H49 | 1.094087 |
| C16 | H50 | 1.094683 |
| C17 | C22 | 1.485482 |
| C18 | C19 | 1.486018 |
| C19 | C23 | 1.389306 |
| C19 | C20 | 1.393448 |
| C20 | C24 | 1.388858 |
| C20 | C22 | 1.476861 |
| C21 | H52 | 1.091468 |
| C21 | H51 | 1.091261 |
| C21 | H53 | 1.090428 |
| C23 | H54 | 1.081297 |
| C23 | C25 | 1.384960 |
| C24 | C26 | 1.384089 |
| C24 | H55 | 1.081394 |
| C25 | H56 | 1.081781 |
| C25 | C26 | 1.389269 |
| C26 | H57 | 1.081739 |
| C27 | C28 | 1.494870 |
| C28 | H60 | 1.089061 |
| C28 | H58 | 1.090982 |
| C28 | H59 | 1.085774 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87109814 | Eh |
| Nuclear Repulsion | 2828.02393092 | Eh |
| Electronic Energy | -4062.89502906 | Eh |
| One Electron Energy | -7302.02304722 | Eh |
| Two Electron Energy | 3239.12801816 | Eh |
| Potential Energy | -2464.21626644 | Eh |
| Kinetic Energy | 1229.34516831 | Eh |
| Virial Ratio | 2.00449502 | |
| Dispersion correction | -0.036227675 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.37247 | 17.41997 | 0.04750 |
| y | -14.82726 | 14.79185 | -0.03541 |
| z | 30.47529 | -30.74728 | -0.27199 |
| μ [Debye] | 0.70755 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87109814 | Eh |
| Final Single Point Energy | -1234.90732581 | |
| Nuclear Repulsion | 2828.02393092 | Eh |
| Dispersion correction | -0.036227675 | Eh |
Report data
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