GENERAL INFO
| Title: | Acequinocyl_CONF58_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345309 |
| 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 | 1.366600 |
| O1 | C17 | 1.358426 |
| O2 | C18 | 1.209820 |
| O3 | C22 | 1.208185 |
| O4 | C27 | 1.189998 |
| C5 | C7 | 1.530579 |
| C5 | H30 | 1.094392 |
| C5 | C6 | 1.528102 |
| C5 | H29 | 1.094465 |
| C6 | H31 | 1.092716 |
| C6 | C8 | 1.524809 |
| C6 | H32 | 1.094403 |
| C7 | C9 | 1.524571 |
| C7 | H34 | 1.095078 |
| C7 | H33 | 1.092048 |
| C8 | H36 | 1.094627 |
| C8 | C10 | 1.525482 |
| C8 | H35 | 1.091876 |
| C9 | H38 | 1.094907 |
| C9 | H37 | 1.094615 |
| C9 | C11 | 1.524437 |
| C10 | C12 | 1.525527 |
| C10 | H40 | 1.095215 |
| C10 | H39 | 1.094018 |
| C11 | H42 | 1.089496 |
| C11 | H41 | 1.093918 |
| C11 | C13 | 1.537494 |
| C12 | H44 | 1.094209 |
| C12 | H43 | 1.096691 |
| C12 | C14 | 1.521756 |
| C13 | H46 | 1.092795 |
| C13 | H45 | 1.089035 |
| C13 | C15 | 1.499691 |
| C14 | H47 | 1.095699 |
| C14 | H48 | 1.095782 |
| C14 | C16 | 1.522842 |
| C15 | C18 | 1.487346 |
| C15 | C17 | 1.340544 |
| C16 | H50 | 1.094399 |
| C16 | H49 | 1.093881 |
| C16 | C21 | 1.520854 |
| C17 | C22 | 1.487852 |
| C18 | C19 | 1.487131 |
| C19 | C20 | 1.393006 |
| C19 | C23 | 1.389693 |
| C20 | C24 | 1.389346 |
| C20 | C22 | 1.475798 |
| C21 | H53 | 1.091572 |
| C21 | H52 | 1.090467 |
| C21 | H51 | 1.091396 |
| C23 | H54 | 1.081320 |
| C23 | C25 | 1.384977 |
| C24 | C26 | 1.384124 |
| C24 | H55 | 1.081466 |
| C25 | H56 | 1.081777 |
| C25 | C26 | 1.389159 |
| C26 | H57 | 1.081672 |
| C27 | C28 | 1.494781 |
| C28 | H60 | 1.089321 |
| C28 | H58 | 1.085710 |
| C28 | H59 | 1.090903 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87158798 | Eh |
| Nuclear Repulsion | 2853.62396352 | Eh |
| Electronic Energy | -4088.49555150 | Eh |
| One Electron Energy | -7352.78382463 | Eh |
| Two Electron Energy | 3264.28827314 | Eh |
| Potential Energy | -2464.22034740 | Eh |
| Kinetic Energy | 1229.34875942 | Eh |
| Virial Ratio | 2.00449248 | |
| Dispersion correction | -0.038549325 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.51413 | 11.21794 | -0.29619 |
| y | -2.99342 | 2.94918 | -0.04424 |
| z | 33.07388 | -32.60671 | 0.46717 |
| μ [Debye] | 1.41050 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87158798 | Eh |
| Final Single Point Energy | -1234.9101373 | |
| Nuclear Repulsion | 2853.62396352 | Eh |
| Dispersion correction | -0.038549325 | Eh |
Report data
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