GENERAL INFO
| Title: | Acequinocyl_CONF349_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345330 |
| 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 | 1.359870 |
| O1 | C27 | 1.365150 |
| O2 | C18 | 1.210141 |
| O3 | C22 | 1.207830 |
| O4 | C27 | 1.190796 |
| C5 | C7 | 1.528531 |
| C5 | H29 | 1.093799 |
| C5 | C6 | 1.525563 |
| C5 | H30 | 1.096037 |
| C6 | H31 | 1.095310 |
| C6 | H32 | 1.094587 |
| C6 | C8 | 1.522990 |
| C7 | H34 | 1.094106 |
| C7 | H33 | 1.092997 |
| C7 | C9 | 1.526816 |
| C8 | H35 | 1.094664 |
| C8 | H36 | 1.094641 |
| C8 | C10 | 1.527937 |
| C9 | H38 | 1.093957 |
| C9 | C11 | 1.524721 |
| C9 | H37 | 1.093944 |
| C10 | H39 | 1.094770 |
| C10 | H40 | 1.094614 |
| C10 | C12 | 1.527291 |
| C11 | H42 | 1.090895 |
| C11 | H41 | 1.093792 |
| C11 | C13 | 1.538734 |
| C12 | H43 | 1.094546 |
| C12 | C14 | 1.523118 |
| C12 | H44 | 1.093768 |
| C13 | H45 | 1.088514 |
| C13 | H46 | 1.092995 |
| C13 | C15 | 1.500878 |
| C14 | H47 | 1.096054 |
| C14 | C16 | 1.524432 |
| C14 | H48 | 1.095134 |
| C15 | C17 | 1.338714 |
| C15 | C18 | 1.488831 |
| C16 | C21 | 1.521712 |
| C16 | H50 | 1.094243 |
| C16 | H49 | 1.094636 |
| C17 | C22 | 1.485601 |
| C18 | C19 | 1.485914 |
| C19 | C23 | 1.389734 |
| C19 | C20 | 1.393306 |
| C20 | C24 | 1.389457 |
| C20 | C22 | 1.477003 |
| C21 | H53 | 1.091268 |
| C21 | H52 | 1.090256 |
| C21 | H51 | 1.091217 |
| C23 | H54 | 1.081222 |
| C23 | C25 | 1.384548 |
| C24 | H55 | 1.081430 |
| C24 | C26 | 1.384080 |
| C25 | H56 | 1.081789 |
| C25 | C26 | 1.388712 |
| C26 | H57 | 1.081705 |
| C27 | C28 | 1.495280 |
| C28 | H60 | 1.089331 |
| C28 | H59 | 1.085703 |
| C28 | H58 | 1.090730 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87046205 | Eh |
| Nuclear Repulsion | 2805.04614929 | Eh |
| Electronic Energy | -4039.91661133 | Eh |
| One Electron Energy | -7255.69546499 | Eh |
| Two Electron Energy | 3215.77885365 | Eh |
| Potential Energy | -2464.21414175 | Eh |
| Kinetic Energy | 1229.34367971 | Eh |
| Virial Ratio | 2.00449572 | |
| Dispersion correction | -0.036191612 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.22303 | 6.06519 | -0.15784 |
| y | 38.48303 | -37.91543 | 0.56760 |
| z | 2.36539 | -2.51765 | -0.15226 |
| μ [Debye] | 1.54666 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87046205 | Eh |
| Final Single Point Energy | -1234.90665366 | |
| Nuclear Repulsion | 2805.04614929 | Eh |
| Dispersion correction | -0.036191612 | Eh |
Report data
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