GENERAL INFO
| Title: | Acequinocyl_CONF21_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345374 |
| 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 | 1.361500 |
| O1 | C17 | 1.360929 |
| O2 | C18 | 1.209793 |
| O3 | C22 | 1.207844 |
| O4 | C27 | 1.192220 |
| C5 | H30 | 1.094817 |
| C5 | H29 | 1.093181 |
| C5 | C7 | 1.522502 |
| C5 | C6 | 1.526152 |
| C6 | H31 | 1.095577 |
| C6 | C8 | 1.525444 |
| C6 | H32 | 1.094730 |
| C7 | C9 | 1.524485 |
| C7 | H34 | 1.090790 |
| C7 | H33 | 1.096088 |
| C8 | H35 | 1.094831 |
| C8 | C10 | 1.523210 |
| C8 | H36 | 1.095733 |
| C9 | C11 | 1.529033 |
| C9 | H37 | 1.094121 |
| C9 | H38 | 1.094944 |
| C10 | H40 | 1.095766 |
| C10 | H39 | 1.095278 |
| C10 | C12 | 1.522469 |
| C11 | H42 | 1.091465 |
| C11 | H41 | 1.092546 |
| C11 | C13 | 1.537688 |
| C12 | C14 | 1.522199 |
| C12 | H43 | 1.095564 |
| C12 | H44 | 1.095128 |
| C13 | C15 | 1.496807 |
| C13 | H46 | 1.092681 |
| C13 | H45 | 1.089673 |
| C14 | H47 | 1.095294 |
| C14 | H48 | 1.095568 |
| C14 | C16 | 1.523872 |
| C15 | C18 | 1.488002 |
| C15 | C17 | 1.339895 |
| C16 | H50 | 1.094883 |
| C16 | C21 | 1.521768 |
| C16 | H49 | 1.094693 |
| C17 | C22 | 1.485921 |
| C18 | C19 | 1.485560 |
| C19 | C23 | 1.389361 |
| C19 | C20 | 1.393491 |
| C20 | C24 | 1.388943 |
| C20 | C22 | 1.476457 |
| C21 | H52 | 1.090250 |
| C21 | H51 | 1.091186 |
| C21 | H53 | 1.091040 |
| C23 | C25 | 1.384942 |
| C23 | H54 | 1.081432 |
| C24 | C26 | 1.383805 |
| C24 | H55 | 1.081451 |
| C25 | H56 | 1.081862 |
| C25 | C26 | 1.389223 |
| C26 | H57 | 1.081776 |
| C27 | C28 | 1.495494 |
| C28 | H59 | 1.085764 |
| C28 | H60 | 1.089135 |
| C28 | H58 | 1.090941 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87235368 | Eh |
| Nuclear Repulsion | 2770.23493632 | Eh |
| Electronic Energy | -4005.10729000 | Eh |
| One Electron Energy | -7186.35708239 | Eh |
| Two Electron Energy | 3181.24979239 | Eh |
| Potential Energy | -2464.22756715 | Eh |
| Kinetic Energy | 1229.35521348 | Eh |
| Virial Ratio | 2.00448783 | |
| Dispersion correction | -0.035037690 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.44218 | 24.49092 | 0.04874 |
| y | -2.45324 | 2.42532 | -0.02792 |
| z | 29.92602 | -30.23282 | -0.30680 |
| μ [Debye] | 0.79280 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87235368 | Eh |
| Final Single Point Energy | -1234.90739137 | |
| Nuclear Repulsion | 2770.23493632 | Eh |
| Dispersion correction | -0.035037690 | Eh |
Report data
This HTML file
