GENERAL INFO
| Title: | Acequinocyl_CONF269_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345357 |
| 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 | 1.362105 |
| O1 | C17 | 1.359510 |
| O2 | C18 | 1.209970 |
| O3 | C22 | 1.207960 |
| O4 | C27 | 1.192380 |
| C5 | H29 | 1.094624 |
| C5 | C6 | 1.526915 |
| C5 | H30 | 1.094380 |
| C5 | C7 | 1.527717 |
| C6 | H31 | 1.094651 |
| C6 | H32 | 1.093796 |
| C6 | C8 | 1.523869 |
| C7 | H34 | 1.094429 |
| C7 | H33 | 1.094751 |
| C7 | C9 | 1.524296 |
| C8 | C10 | 1.523518 |
| C8 | H35 | 1.096265 |
| C8 | H36 | 1.093862 |
| C9 | H37 | 1.096448 |
| C9 | H38 | 1.093032 |
| C9 | C11 | 1.521485 |
| C10 | H39 | 1.094403 |
| C10 | H40 | 1.094669 |
| C10 | C12 | 1.526406 |
| C11 | C13 | 1.534337 |
| C11 | H41 | 1.093678 |
| C11 | H42 | 1.091971 |
| C12 | H43 | 1.094688 |
| C12 | H44 | 1.093766 |
| C12 | C14 | 1.528839 |
| C13 | H45 | 1.090435 |
| C13 | H46 | 1.091688 |
| C13 | C15 | 1.497835 |
| C14 | C16 | 1.527249 |
| C14 | H47 | 1.094825 |
| C14 | H48 | 1.093703 |
| C15 | C18 | 1.488085 |
| C15 | C17 | 1.339970 |
| C16 | H50 | 1.093740 |
| C16 | H49 | 1.094045 |
| C16 | C21 | 1.521353 |
| C17 | C22 | 1.487462 |
| C18 | C19 | 1.485595 |
| C19 | C23 | 1.389171 |
| C19 | C20 | 1.393013 |
| C20 | C24 | 1.388848 |
| C20 | C22 | 1.475690 |
| C21 | H52 | 1.090078 |
| C21 | H53 | 1.090407 |
| C21 | H51 | 1.091976 |
| C23 | C25 | 1.384868 |
| C23 | H54 | 1.081319 |
| C24 | C26 | 1.383829 |
| C24 | H55 | 1.081366 |
| C25 | H56 | 1.081770 |
| C25 | C26 | 1.389171 |
| C26 | H57 | 1.081684 |
| C27 | C28 | 1.494731 |
| C28 | H58 | 1.089084 |
| C28 | H59 | 1.090860 |
| C28 | H60 | 1.085736 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87269913 | Eh |
| Nuclear Repulsion | 2832.31317169 | Eh |
| Electronic Energy | -4067.18587082 | Eh |
| One Electron Energy | -7310.67875550 | Eh |
| Two Electron Energy | 3243.49288468 | Eh |
| Potential Energy | -2464.21987452 | Eh |
| Kinetic Energy | 1229.34717540 | Eh |
| Virial Ratio | 2.00449468 | |
| Dispersion correction | -0.036899994 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.20401 | 9.36466 | 0.16065 |
| y | -12.12107 | 12.09620 | -0.02487 |
| z | 35.49453 | -36.00239 | -0.50786 |
| μ [Debye] | 1.35540 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87269913 | Eh |
| Final Single Point Energy | -1234.90959912 | |
| Nuclear Repulsion | 2832.31317169 | Eh |
| Dispersion correction | -0.036899994 | Eh |
Report data
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