GENERAL INFO
| Title: | Acequinocyl_CONF40_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345072 |
| 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 | 1.356439 |
| O1 | C17 | 1.365716 |
| O2 | C18 | 1.215005 |
| O3 | C22 | 1.213543 |
| O4 | C27 | 1.200215 |
| C5 | H30 | 1.094220 |
| C5 | H29 | 1.093878 |
| C5 | C7 | 1.527649 |
| C5 | C6 | 1.524713 |
| C6 | H31 | 1.094261 |
| C6 | H32 | 1.095601 |
| C6 | C8 | 1.522349 |
| C7 | C9 | 1.527610 |
| C7 | H34 | 1.094379 |
| C7 | H33 | 1.094445 |
| C8 | C10 | 1.521662 |
| C8 | H35 | 1.095568 |
| C8 | H36 | 1.095717 |
| C9 | C11 | 1.533503 |
| C9 | H38 | 1.092789 |
| C9 | H37 | 1.090715 |
| C10 | C12 | 1.522197 |
| C10 | H40 | 1.095964 |
| C10 | H39 | 1.095549 |
| C11 | C13 | 1.535828 |
| C11 | H41 | 1.092085 |
| C11 | H42 | 1.092035 |
| C12 | H43 | 1.096011 |
| C12 | H44 | 1.094519 |
| C12 | C14 | 1.523087 |
| C13 | H46 | 1.089788 |
| C13 | H45 | 1.090517 |
| C13 | C15 | 1.499832 |
| C14 | H48 | 1.095781 |
| C14 | H47 | 1.094534 |
| C14 | C16 | 1.525598 |
| C15 | C18 | 1.487962 |
| C15 | C17 | 1.340279 |
| C16 | H50 | 1.094480 |
| C16 | C21 | 1.522635 |
| C16 | H49 | 1.093181 |
| C17 | C22 | 1.481903 |
| C18 | C19 | 1.481898 |
| C19 | C23 | 1.389078 |
| C19 | C20 | 1.396199 |
| C20 | C24 | 1.389230 |
| C20 | C22 | 1.471971 |
| C21 | H52 | 1.092326 |
| C21 | H51 | 1.090890 |
| C21 | H53 | 1.090787 |
| C23 | H54 | 1.081447 |
| C23 | C25 | 1.386654 |
| C24 | C26 | 1.385937 |
| C24 | H55 | 1.081808 |
| C25 | H56 | 1.081583 |
| C25 | C26 | 1.388352 |
| C26 | H57 | 1.081583 |
| C27 | C28 | 1.488286 |
| C28 | H59 | 1.086095 |
| C28 | H60 | 1.088382 |
| C28 | H58 | 1.091978 |
Solvation input
| CPCM Dielectric | -0.03331589Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.88124694 | Eh |
| Nuclear Repulsion | 2827.85892958 | Eh |
| Electronic Energy | -4062.74017652 | Eh |
| One Electron Energy | -7302.05747214 | Eh |
| Two Electron Energy | 3239.31729561 | Eh |
| Potential Energy | -2464.18040386 | Eh |
| Kinetic Energy | 1229.29915692 | Eh |
| Virial Ratio | 2.00454087 | |
| Dispersion correction | -0.037948304 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.09707 | 17.24503 | 0.14796 |
| y | -4.35247 | 4.65711 | 0.30464 |
| z | 25.59949 | -26.04543 | -0.44594 |
| μ [Debye] | 1.42331 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.88124694 | Eh |
| Final Single Point Energy | -1234.91919525 | |
| CPCM Dielectric | -0.03331589 | Eh |
| Nuclear Repulsion | 2827.85892958 | Eh |
| Dispersion correction | -0.037948304 | Eh |
Report data
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