GENERAL INFO
| Title: | Acequinocyl_CONF121_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345399 |
| 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 | 1.365785 |
| O1 | C17 | 1.360605 |
| O2 | C18 | 1.209729 |
| O3 | C22 | 1.208280 |
| O4 | C27 | 1.190950 |
| C5 | C7 | 1.525880 |
| C5 | H29 | 1.094499 |
| C5 | H30 | 1.094636 |
| C5 | C6 | 1.527918 |
| C6 | H31 | 1.094132 |
| C6 | H32 | 1.094768 |
| C6 | C8 | 1.525267 |
| C7 | H33 | 1.091825 |
| C7 | C9 | 1.527050 |
| C7 | H34 | 1.094556 |
| C8 | H36 | 1.093517 |
| C8 | C10 | 1.525584 |
| C8 | H35 | 1.094047 |
| C9 | H38 | 1.093889 |
| C9 | C11 | 1.527657 |
| C9 | H37 | 1.094657 |
| C10 | H40 | 1.094590 |
| C10 | H39 | 1.094585 |
| C10 | C12 | 1.527718 |
| C11 | C13 | 1.535131 |
| C11 | H41 | 1.093034 |
| C11 | H42 | 1.091297 |
| C12 | C14 | 1.524164 |
| C12 | H44 | 1.094676 |
| C12 | H43 | 1.094657 |
| C13 | H46 | 1.092802 |
| C13 | H45 | 1.089815 |
| C13 | C15 | 1.499159 |
| C14 | H48 | 1.094891 |
| C14 | C16 | 1.523359 |
| C14 | H47 | 1.096080 |
| C15 | C17 | 1.338576 |
| C15 | C18 | 1.488742 |
| C16 | H49 | 1.094354 |
| C16 | C21 | 1.521771 |
| C16 | H50 | 1.094390 |
| C17 | C22 | 1.482814 |
| C18 | C19 | 1.486592 |
| C19 | C23 | 1.389571 |
| C19 | C20 | 1.393801 |
| C20 | C22 | 1.477148 |
| C20 | C24 | 1.388827 |
| C21 | H52 | 1.091491 |
| C21 | H53 | 1.090372 |
| C21 | H51 | 1.091614 |
| C23 | C25 | 1.384800 |
| C23 | H54 | 1.081224 |
| C24 | H55 | 1.081460 |
| C24 | C26 | 1.384298 |
| C25 | C26 | 1.388791 |
| C25 | H56 | 1.081812 |
| C26 | H57 | 1.081787 |
| C27 | C28 | 1.494709 |
| C28 | H58 | 1.085706 |
| C28 | H59 | 1.089206 |
| C28 | H60 | 1.090915 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.86885007 | Eh |
| Nuclear Repulsion | 2841.40755154 | Eh |
| Electronic Energy | -4076.27640161 | Eh |
| One Electron Energy | -7328.40671692 | Eh |
| Two Electron Energy | 3252.13031531 | Eh |
| Potential Energy | -2464.21841401 | Eh |
| Kinetic Energy | 1229.34956394 | Eh |
| Virial Ratio | 2.00448960 | |
| Dispersion correction | -0.037976294 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.67241 | 24.39654 | -0.27587 |
| y | -18.56435 | 18.40307 | -0.16127 |
| z | 21.51258 | -20.91694 | 0.59564 |
| μ [Debye] | 1.71813 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.86885007 | Eh |
| Final Single Point Energy | -1234.90682637 | |
| Nuclear Repulsion | 2841.40755154 | Eh |
| Dispersion correction | -0.037976294 | Eh |
Report data
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