GENERAL INFO
| Title: | Acequinocyl_CONF84_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345039 |
| 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 | 1.357324 |
| O1 | C17 | 1.366077 |
| O2 | C18 | 1.214850 |
| O3 | C22 | 1.214802 |
| O4 | C27 | 1.200550 |
| C5 | H30 | 1.096228 |
| C5 | H29 | 1.094672 |
| C5 | C7 | 1.522457 |
| C5 | C6 | 1.525851 |
| C6 | C8 | 1.524464 |
| C6 | H32 | 1.095605 |
| C6 | H31 | 1.094591 |
| C7 | C9 | 1.527474 |
| C7 | H33 | 1.091224 |
| C7 | H34 | 1.095021 |
| C8 | H35 | 1.096501 |
| C8 | C10 | 1.522589 |
| C8 | H36 | 1.094547 |
| C9 | H37 | 1.094856 |
| C9 | H38 | 1.093210 |
| C9 | C11 | 1.529133 |
| C10 | H39 | 1.095547 |
| C10 | H40 | 1.095490 |
| C10 | C12 | 1.522148 |
| C11 | H41 | 1.092886 |
| C11 | H42 | 1.091920 |
| C11 | C13 | 1.538328 |
| C12 | C14 | 1.521558 |
| C12 | H44 | 1.095586 |
| C12 | H43 | 1.095746 |
| C13 | H46 | 1.089901 |
| C13 | C15 | 1.495232 |
| C13 | H45 | 1.091760 |
| C14 | H48 | 1.095626 |
| C14 | H47 | 1.095539 |
| C14 | C16 | 1.523717 |
| C15 | C17 | 1.338880 |
| C15 | C18 | 1.489108 |
| C16 | H50 | 1.094571 |
| C16 | C21 | 1.520648 |
| C16 | H49 | 1.094657 |
| C17 | C22 | 1.480703 |
| C18 | C19 | 1.481622 |
| C19 | C20 | 1.396555 |
| C19 | C23 | 1.389418 |
| C20 | C22 | 1.472178 |
| C20 | C24 | 1.388519 |
| C21 | H53 | 1.091777 |
| C21 | H51 | 1.090887 |
| C21 | H52 | 1.091704 |
| C23 | H54 | 1.081343 |
| C23 | C25 | 1.387029 |
| C24 | H55 | 1.081310 |
| C24 | C26 | 1.386169 |
| C25 | C26 | 1.387952 |
| C25 | H56 | 1.081509 |
| C26 | H57 | 1.081582 |
| C27 | C28 | 1.487687 |
| C28 | H58 | 1.085901 |
| C28 | H60 | 1.091718 |
| C28 | H59 | 1.089102 |
Solvation input
| CPCM Dielectric | -0.03323971Eh |
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 | -1234.88190410 | Eh |
| Nuclear Repulsion | 2763.43220000 | Eh |
| Electronic Energy | -3998.31410410 | Eh |
| One Electron Energy | -7172.75094784 | Eh |
| Two Electron Energy | 3174.43684374 | Eh |
| Potential Energy | -2464.19042104 | Eh |
| Kinetic Energy | 1229.30851694 | Eh |
| Virial Ratio | 2.00453376 | |
| Dispersion correction | -0.035017546 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.88188 | 31.34164 | -0.54024 |
| y | -24.22598 | 23.40801 | -0.81798 |
| z | -2.74935 | 2.56833 | -0.18103 |
| μ [Debye] | 2.53379 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.8819041 | Eh |
| Final Single Point Energy | -1234.91692165 | |
| CPCM Dielectric | -0.03323971 | Eh |
| Nuclear Repulsion | 2763.4322 | Eh |
| Dispersion correction | -0.035017546 | Eh |
Report data
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