GENERAL INFO
| Title: | Acequinocyl_CONF100_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345407 |
| 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 | C27 | 1.366023 |
| O1 | C17 | 1.359861 |
| O2 | C18 | 1.209895 |
| O3 | C22 | 1.208528 |
| O4 | C27 | 1.190270 |
| C5 | H29 | 1.095523 |
| C5 | C6 | 1.526925 |
| C5 | C7 | 1.524454 |
| C5 | H30 | 1.094340 |
| C6 | H32 | 1.094529 |
| C6 | H31 | 1.094736 |
| C6 | C8 | 1.525953 |
| C7 | C9 | 1.525453 |
| C7 | H33 | 1.095556 |
| C7 | H34 | 1.091412 |
| C8 | H36 | 1.094727 |
| C8 | H35 | 1.092957 |
| C8 | C10 | 1.526818 |
| C9 | H37 | 1.094390 |
| C9 | C11 | 1.528709 |
| C9 | H38 | 1.094120 |
| C10 | H40 | 1.094705 |
| C10 | H39 | 1.094803 |
| C10 | C12 | 1.527636 |
| C11 | H42 | 1.093552 |
| C11 | H41 | 1.092767 |
| C11 | C13 | 1.536881 |
| C12 | H44 | 1.094533 |
| C12 | H43 | 1.094607 |
| C12 | C14 | 1.523686 |
| C13 | H46 | 1.091477 |
| C13 | C15 | 1.496770 |
| C13 | H45 | 1.090068 |
| C14 | C16 | 1.523095 |
| C14 | H47 | 1.094756 |
| C14 | H48 | 1.095595 |
| C15 | C17 | 1.338885 |
| C15 | C18 | 1.487840 |
| C16 | H50 | 1.094497 |
| C16 | H49 | 1.094296 |
| C16 | C21 | 1.521889 |
| C17 | C22 | 1.483239 |
| C18 | C19 | 1.485837 |
| C19 | C20 | 1.393989 |
| C19 | C23 | 1.389499 |
| C20 | C24 | 1.389140 |
| C20 | C22 | 1.477283 |
| C21 | H53 | 1.090332 |
| C21 | H52 | 1.091818 |
| C21 | H51 | 1.090885 |
| C23 | C25 | 1.384675 |
| C23 | H54 | 1.081313 |
| C24 | H55 | 1.081430 |
| C24 | C26 | 1.384106 |
| C25 | H56 | 1.081812 |
| C25 | C26 | 1.389115 |
| C26 | H57 | 1.081816 |
| C27 | C28 | 1.495340 |
| C28 | H58 | 1.089219 |
| C28 | H60 | 1.085727 |
| C28 | H59 | 1.090927 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.86990945 | Eh |
| Nuclear Repulsion | 2810.54633285 | Eh |
| Electronic Energy | -4045.41624230 | Eh |
| One Electron Energy | -7266.71876497 | Eh |
| Two Electron Energy | 3221.30252267 | Eh |
| Potential Energy | -2464.22250208 | Eh |
| Kinetic Energy | 1229.35259263 | Eh |
| Virial Ratio | 2.00448799 | |
| Dispersion correction | -0.036382224 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.59632 | 14.33204 | -0.26428 |
| y | 32.05562 | -31.45834 | 0.59728 |
| z | -12.61565 | 12.26040 | -0.35525 |
| μ [Debye] | 1.88983 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.86990945 | Eh |
| Final Single Point Energy | -1234.90629167 | |
| Nuclear Repulsion | 2810.54633285 | Eh |
| Dispersion correction | -0.036382224 | Eh |
Report data
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