GENERAL INFO
| Title: | Acequinocyl_CONF274_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345354 |
| 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 | 1.361307 |
| O1 | C17 | 1.361000 |
| O2 | C18 | 1.209871 |
| O3 | C22 | 1.207360 |
| O4 | C27 | 1.192991 |
| C5 | H29 | 1.095841 |
| C5 | C6 | 1.523372 |
| C5 | H30 | 1.094568 |
| C5 | C7 | 1.526615 |
| C6 | H32 | 1.095948 |
| C6 | H31 | 1.091562 |
| C6 | C8 | 1.524880 |
| C7 | C9 | 1.525894 |
| C7 | H33 | 1.094855 |
| C7 | H34 | 1.095059 |
| C8 | H36 | 1.094432 |
| C8 | C10 | 1.527596 |
| C8 | H35 | 1.096048 |
| C9 | H37 | 1.096834 |
| C9 | H38 | 1.092262 |
| C9 | C11 | 1.521689 |
| C10 | H40 | 1.095557 |
| C10 | H39 | 1.094436 |
| C10 | C12 | 1.524882 |
| C11 | H42 | 1.092432 |
| C11 | H41 | 1.093775 |
| C11 | C13 | 1.534599 |
| C12 | H44 | 1.092322 |
| C12 | H43 | 1.096483 |
| C12 | C14 | 1.522735 |
| C13 | H45 | 1.090619 |
| C13 | C15 | 1.497646 |
| C13 | H46 | 1.091366 |
| C14 | H47 | 1.095779 |
| C14 | C16 | 1.524158 |
| C14 | H48 | 1.095524 |
| C15 | C17 | 1.340180 |
| C15 | C18 | 1.488831 |
| C16 | H49 | 1.094949 |
| C16 | H50 | 1.094431 |
| C16 | C21 | 1.521842 |
| C17 | C22 | 1.488269 |
| C18 | C19 | 1.485486 |
| C19 | C23 | 1.389524 |
| C19 | C20 | 1.393072 |
| C20 | C22 | 1.476701 |
| C20 | C24 | 1.389173 |
| C21 | H51 | 1.090381 |
| C21 | H52 | 1.091425 |
| C21 | H53 | 1.091330 |
| C23 | H54 | 1.081219 |
| C23 | C25 | 1.384556 |
| C24 | C26 | 1.384193 |
| C24 | H55 | 1.081403 |
| C25 | H56 | 1.081755 |
| C25 | C26 | 1.389077 |
| C26 | H57 | 1.081668 |
| C27 | C28 | 1.494356 |
| C28 | H58 | 1.090999 |
| C28 | H59 | 1.086227 |
| C28 | H60 | 1.089040 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87537614 | Eh |
| Nuclear Repulsion | 2667.16621769 | Eh |
| Electronic Energy | -3902.04159383 | Eh |
| One Electron Energy | -6980.24390717 | Eh |
| Two Electron Energy | 3078.20231334 | Eh |
| Potential Energy | -2464.21390023 | Eh |
| Kinetic Energy | 1229.33852410 | Eh |
| Virial Ratio | 2.00450393 | |
| Dispersion correction | -0.030170243 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.77583 | 20.92714 | 0.15132 |
| y | -28.98261 | 29.02258 | 0.03997 |
| z | 39.61654 | -40.01962 | -0.40308 |
| μ [Debye] | 1.09906 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87537614 | Eh |
| Final Single Point Energy | -1234.90554638 | |
| Nuclear Repulsion | 2667.16621769 | Eh |
| Dispersion correction | -0.030170243 | Eh |
Report data
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