GENERAL INFO
| Title: | Acequinocyl_CONF3_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345345 |
| 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 | 1.360809 |
| O1 | C27 | 1.361704 |
| O2 | C18 | 1.209504 |
| O3 | C22 | 1.208800 |
| O4 | C27 | 1.192553 |
| C5 | C6 | 1.527322 |
| C5 | H30 | 1.095049 |
| C5 | H29 | 1.093603 |
| C5 | C7 | 1.522850 |
| C6 | H31 | 1.094908 |
| C6 | H32 | 1.094621 |
| C6 | C8 | 1.527170 |
| C7 | H33 | 1.095819 |
| C7 | H34 | 1.092350 |
| C7 | C9 | 1.525020 |
| C8 | H35 | 1.094979 |
| C8 | H36 | 1.095356 |
| C8 | C10 | 1.522921 |
| C9 | H38 | 1.094708 |
| C9 | H37 | 1.094203 |
| C9 | C11 | 1.528811 |
| C10 | C12 | 1.523345 |
| C10 | H40 | 1.096237 |
| C10 | H39 | 1.093667 |
| C11 | H41 | 1.092836 |
| C11 | H42 | 1.091174 |
| C11 | C13 | 1.536314 |
| C12 | H44 | 1.096006 |
| C12 | H43 | 1.095550 |
| C12 | C14 | 1.523244 |
| C13 | C15 | 1.496126 |
| C13 | H46 | 1.093103 |
| C13 | H45 | 1.089791 |
| C14 | C16 | 1.522573 |
| C14 | H48 | 1.095849 |
| C14 | H47 | 1.094990 |
| C15 | C17 | 1.339920 |
| C15 | C18 | 1.487914 |
| C16 | H50 | 1.094361 |
| C16 | C21 | 1.522350 |
| C16 | H49 | 1.095256 |
| C17 | C22 | 1.485389 |
| C18 | C19 | 1.485793 |
| C19 | C23 | 1.389239 |
| C19 | C20 | 1.393519 |
| C20 | C24 | 1.388846 |
| C20 | C22 | 1.475724 |
| C21 | H51 | 1.091434 |
| C21 | H53 | 1.090575 |
| C21 | H52 | 1.091363 |
| C23 | C25 | 1.385116 |
| C23 | H54 | 1.081300 |
| C24 | C26 | 1.384209 |
| C24 | H55 | 1.081536 |
| C25 | H56 | 1.081807 |
| C25 | C26 | 1.389021 |
| C26 | H57 | 1.081892 |
| C27 | C28 | 1.494753 |
| C28 | H58 | 1.089189 |
| C28 | H59 | 1.091148 |
| C28 | H60 | 1.085849 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87222920 | Eh |
| Nuclear Repulsion | 2846.72717744 | Eh |
| Electronic Energy | -4081.59940664 | Eh |
| One Electron Energy | -7339.47871958 | Eh |
| Two Electron Energy | 3257.87931294 | Eh |
| Potential Energy | -2464.21845144 | Eh |
| Kinetic Energy | 1229.34622224 | Eh |
| Virial Ratio | 2.00449508 | |
| Dispersion correction | -0.037281215 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.41665 | 15.48238 | 0.06573 |
| y | -9.98134 | 9.96574 | -0.01560 |
| z | 24.86707 | -25.27515 | -0.40808 |
| μ [Debye] | 1.05136 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.8722292 | Eh |
| Final Single Point Energy | -1234.90951042 | |
| Nuclear Repulsion | 2846.72717744 | Eh |
| Dispersion correction | -0.037281215 | Eh |
Report data
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