GENERAL INFO
| Title: | Acequinocyl_CONF17_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345383 |
| 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 | 1.359740 |
| O1 | C27 | 1.364777 |
| O2 | C18 | 1.209813 |
| O3 | C22 | 1.208228 |
| O4 | C27 | 1.190556 |
| C5 | C6 | 1.526931 |
| C5 | H30 | 1.095067 |
| C5 | H29 | 1.094603 |
| C5 | C7 | 1.525099 |
| C6 | C8 | 1.523763 |
| C6 | H32 | 1.094227 |
| C6 | H31 | 1.095661 |
| C7 | C9 | 1.527446 |
| C7 | H34 | 1.090957 |
| C7 | H33 | 1.094858 |
| C8 | H35 | 1.094558 |
| C8 | C10 | 1.522922 |
| C8 | H36 | 1.095422 |
| C9 | C11 | 1.527743 |
| C9 | H37 | 1.093977 |
| C9 | H38 | 1.094650 |
| C10 | H40 | 1.095481 |
| C10 | H39 | 1.095312 |
| C10 | C12 | 1.522781 |
| C11 | C13 | 1.535398 |
| C11 | H42 | 1.093151 |
| C11 | H41 | 1.091191 |
| C12 | C14 | 1.522081 |
| C12 | H43 | 1.095346 |
| C12 | H44 | 1.095537 |
| C13 | C15 | 1.499625 |
| C13 | H46 | 1.089863 |
| C13 | H45 | 1.092853 |
| C14 | H47 | 1.095369 |
| C14 | H48 | 1.095534 |
| C14 | C16 | 1.524138 |
| C15 | C18 | 1.488708 |
| C15 | C17 | 1.338818 |
| C16 | H50 | 1.094754 |
| C16 | C21 | 1.521565 |
| C16 | H49 | 1.094665 |
| C17 | C22 | 1.483698 |
| C18 | C19 | 1.486803 |
| C19 | C23 | 1.389567 |
| C19 | C20 | 1.393831 |
| C20 | C24 | 1.388659 |
| C20 | C22 | 1.476770 |
| C21 | H51 | 1.090315 |
| C21 | H53 | 1.091186 |
| C21 | H52 | 1.091068 |
| C23 | C25 | 1.385171 |
| C23 | H54 | 1.081265 |
| C24 | C26 | 1.384148 |
| C24 | H55 | 1.081346 |
| C25 | H56 | 1.081812 |
| C25 | C26 | 1.388942 |
| C26 | H57 | 1.081810 |
| C27 | C28 | 1.495430 |
| C28 | H60 | 1.089250 |
| C28 | H58 | 1.085731 |
| C28 | H59 | 1.090888 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87146431 | Eh |
| Nuclear Repulsion | 2774.71870559 | Eh |
| Electronic Energy | -4009.59016990 | Eh |
| One Electron Energy | -7194.97770236 | Eh |
| Two Electron Energy | 3185.38753246 | Eh |
| Potential Energy | -2464.22275419 | Eh |
| Kinetic Energy | 1229.35128988 | Eh |
| Virial Ratio | 2.00449031 | |
| Dispersion correction | -0.035440992 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.92517 | 22.66920 | -0.25596 |
| y | -1.67602 | 1.52369 | -0.15233 |
| z | 31.50436 | -30.86307 | 0.64128 |
| μ [Debye] | 1.79726 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87146431 | Eh |
| Final Single Point Energy | -1234.9069053 | |
| Nuclear Repulsion | 2774.71870559 | Eh |
| Dispersion correction | -0.035440992 | Eh |
Report data
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