GENERAL INFO
| Title: | Acequinocyl_CONF3_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345091 |
| 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 | 1.368353 |
| O1 | C27 | 1.355610 |
| O2 | C18 | 1.214503 |
| O3 | C22 | 1.214443 |
| O4 | C27 | 1.200937 |
| C5 | C6 | 1.526687 |
| C5 | H30 | 1.094654 |
| C5 | H29 | 1.094461 |
| C5 | C7 | 1.523767 |
| C6 | H31 | 1.094642 |
| C6 | C8 | 1.526727 |
| C6 | H32 | 1.094707 |
| C7 | H33 | 1.095987 |
| C7 | H34 | 1.093775 |
| C7 | C9 | 1.525916 |
| C8 | H35 | 1.094906 |
| C8 | H36 | 1.095048 |
| C8 | C10 | 1.523402 |
| C9 | H38 | 1.094892 |
| C9 | H37 | 1.093923 |
| C9 | C11 | 1.528141 |
| C10 | C12 | 1.522016 |
| C10 | H40 | 1.096112 |
| C10 | H39 | 1.094222 |
| C11 | H42 | 1.091891 |
| C11 | H41 | 1.091746 |
| C11 | C13 | 1.536849 |
| C12 | H44 | 1.095394 |
| C12 | H43 | 1.095353 |
| C12 | C14 | 1.522763 |
| C13 | C15 | 1.494463 |
| C13 | H46 | 1.092857 |
| C13 | H45 | 1.089000 |
| C14 | C16 | 1.521941 |
| C14 | H48 | 1.095818 |
| C14 | H47 | 1.095293 |
| C15 | C17 | 1.338910 |
| C15 | C18 | 1.488027 |
| C16 | H50 | 1.094233 |
| C16 | C21 | 1.521376 |
| C16 | H49 | 1.094791 |
| C17 | C22 | 1.480303 |
| C18 | C19 | 1.480972 |
| C19 | C23 | 1.388667 |
| C19 | C20 | 1.396430 |
| C20 | C24 | 1.388467 |
| C20 | C22 | 1.471735 |
| C21 | H51 | 1.091850 |
| C21 | H53 | 1.090819 |
| C21 | H52 | 1.091835 |
| C23 | C25 | 1.387092 |
| C23 | H54 | 1.081467 |
| C24 | C26 | 1.386088 |
| C24 | H55 | 1.081702 |
| C25 | H56 | 1.081471 |
| C25 | C26 | 1.388015 |
| C26 | H57 | 1.081503 |
| C27 | C28 | 1.487731 |
| C28 | H58 | 1.088465 |
| C28 | H59 | 1.092121 |
| C28 | H60 | 1.086027 |
Solvation input
| CPCM Dielectric | -0.03251737Eh |
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 | -1234.88274674 | Eh |
| Nuclear Repulsion | 2844.31717004 | Eh |
| Electronic Energy | -4079.19991679 | Eh |
| One Electron Energy | -7335.48275052 | Eh |
| Two Electron Energy | 3256.28283374 | Eh |
| Potential Energy | -2464.18756441 | Eh |
| Kinetic Energy | 1229.30481767 | Eh |
| Virial Ratio | 2.00453747 | |
| Dispersion correction | -0.037333258 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.88794 | 16.01345 | 0.12552 |
| y | -10.05122 | 10.30420 | 0.25298 |
| z | 25.14198 | -25.54438 | -0.40240 |
| μ [Debye] | 1.24958 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.88274674 | Eh |
| Final Single Point Energy | -1234.92008 | |
| CPCM Dielectric | -0.03251737 | Eh |
| Nuclear Repulsion | 2844.31717004 | Eh |
| Dispersion correction | -0.037333258 | Eh |
Report data
This HTML file
