GENERAL INFO
| Title: | Acequinocyl_CONF41_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345070 |
| 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 | 1.366346 |
| O1 | C27 | 1.355894 |
| O2 | C18 | 1.214872 |
| O3 | C22 | 1.213732 |
| O4 | C27 | 1.200460 |
| C5 | H29 | 1.092956 |
| C5 | C6 | 1.524143 |
| C5 | H30 | 1.094929 |
| C5 | C7 | 1.522344 |
| C6 | C8 | 1.526763 |
| C6 | H31 | 1.095159 |
| C6 | H32 | 1.094779 |
| C7 | C9 | 1.528446 |
| C7 | H34 | 1.092456 |
| C7 | H33 | 1.094874 |
| C8 | H35 | 1.093942 |
| C8 | C10 | 1.524364 |
| C8 | H36 | 1.096227 |
| C9 | H37 | 1.094068 |
| C9 | H38 | 1.094343 |
| C9 | C11 | 1.529330 |
| C10 | H40 | 1.096060 |
| C10 | H39 | 1.094401 |
| C10 | C12 | 1.524476 |
| C11 | H42 | 1.092231 |
| C11 | C13 | 1.536471 |
| C11 | H41 | 1.092499 |
| C12 | H43 | 1.094775 |
| C12 | H44 | 1.096147 |
| C12 | C14 | 1.523859 |
| C13 | H45 | 1.090565 |
| C13 | C15 | 1.496587 |
| C13 | H46 | 1.089768 |
| C14 | H47 | 1.095954 |
| C14 | H48 | 1.095103 |
| C14 | C16 | 1.522935 |
| C15 | C18 | 1.488873 |
| C15 | C17 | 1.339694 |
| C16 | H50 | 1.094568 |
| C16 | C21 | 1.520592 |
| C16 | H49 | 1.094536 |
| C17 | C22 | 1.480112 |
| C18 | C19 | 1.481267 |
| C19 | C23 | 1.389147 |
| C19 | C20 | 1.396276 |
| C20 | C24 | 1.389176 |
| C20 | C22 | 1.472769 |
| C21 | H53 | 1.091783 |
| C21 | H52 | 1.091761 |
| C21 | H51 | 1.090943 |
| C23 | H54 | 1.081380 |
| C23 | C25 | 1.386310 |
| C24 | C26 | 1.385659 |
| C24 | H55 | 1.081681 |
| C25 | H56 | 1.081578 |
| C25 | C26 | 1.388400 |
| C26 | H57 | 1.081384 |
| C27 | C28 | 1.488332 |
| C28 | H58 | 1.086227 |
| C28 | H60 | 1.092186 |
| C28 | H59 | 1.088272 |
Solvation input
| CPCM Dielectric | -0.03269453Eh |
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 | -1234.88037435 | Eh |
| Nuclear Repulsion | 2822.89879700 | Eh |
| Electronic Energy | -4057.77917135 | Eh |
| One Electron Energy | -7292.31949484 | Eh |
| Two Electron Energy | 3234.54032349 | Eh |
| Potential Energy | -2464.18397845 | Eh |
| Kinetic Energy | 1229.30360410 | Eh |
| Virial Ratio | 2.00453653 | |
| Dispersion correction | -0.037108211 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.22991 | 17.45314 | 0.22323 |
| y | -0.03748 | 0.30589 | 0.26841 |
| z | 28.80146 | -29.20192 | -0.40046 |
| μ [Debye] | 1.35037 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.88037435 | Eh |
| Final Single Point Energy | -1234.91748257 | |
| CPCM Dielectric | -0.03269453 | Eh |
| Nuclear Repulsion | 2822.898797 | Eh |
| Dispersion correction | -0.037108211 | Eh |
Report data
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