GENERAL INFO
| Title: | Acequinocyl_CONF45_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345320 |
| 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 | 1.363213 |
| O1 | C17 | 1.359011 |
| O2 | C18 | 1.209905 |
| O3 | C22 | 1.207782 |
| O4 | C27 | 1.191487 |
| C5 | H30 | 1.094201 |
| C5 | H29 | 1.093176 |
| C5 | C7 | 1.529043 |
| C5 | C6 | 1.524003 |
| C6 | H31 | 1.094580 |
| C6 | H32 | 1.095918 |
| C6 | C8 | 1.522892 |
| C7 | C9 | 1.528025 |
| C7 | H34 | 1.094247 |
| C7 | H33 | 1.094728 |
| C8 | C10 | 1.522391 |
| C8 | H35 | 1.095026 |
| C8 | H36 | 1.095502 |
| C9 | C11 | 1.532956 |
| C9 | H38 | 1.092662 |
| C9 | H37 | 1.090305 |
| C10 | C12 | 1.522091 |
| C10 | H40 | 1.095627 |
| C10 | H39 | 1.095927 |
| C11 | C13 | 1.535967 |
| C11 | H41 | 1.091683 |
| C11 | H42 | 1.092661 |
| C12 | H43 | 1.094473 |
| C12 | H44 | 1.096001 |
| C12 | C14 | 1.524362 |
| C13 | H46 | 1.090081 |
| C13 | H45 | 1.091280 |
| C13 | C15 | 1.500646 |
| C14 | C16 | 1.525117 |
| C14 | H48 | 1.094872 |
| C14 | H47 | 1.095587 |
| C15 | C18 | 1.488233 |
| C15 | C17 | 1.340891 |
| C16 | H50 | 1.093661 |
| C16 | C21 | 1.522318 |
| C16 | H49 | 1.095307 |
| C17 | C22 | 1.485970 |
| C18 | C19 | 1.486982 |
| C19 | C23 | 1.389557 |
| C19 | C20 | 1.393571 |
| C20 | C24 | 1.389263 |
| C20 | C22 | 1.476666 |
| C21 | H52 | 1.091592 |
| C21 | H53 | 1.090244 |
| C21 | H51 | 1.090093 |
| C23 | H54 | 1.081284 |
| C23 | C25 | 1.384952 |
| C24 | C26 | 1.384048 |
| C24 | H55 | 1.081516 |
| C25 | H56 | 1.081845 |
| C25 | C26 | 1.389241 |
| C26 | H57 | 1.081907 |
| C27 | C28 | 1.494893 |
| C28 | H58 | 1.085625 |
| C28 | H59 | 1.089112 |
| C28 | H60 | 1.090915 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87057365 | Eh |
| Nuclear Repulsion | 2810.60188936 | Eh |
| Electronic Energy | -4045.47246301 | Eh |
| One Electron Energy | -7266.99180846 | Eh |
| Two Electron Energy | 3221.51934545 | Eh |
| Potential Energy | -2464.21335345 | Eh |
| Kinetic Energy | 1229.34277979 | Eh |
| Virial Ratio | 2.00449654 | |
| Dispersion correction | -0.037053835 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.01201 | 20.07511 | 0.06311 |
| y | -5.45523 | 5.46213 | 0.00690 |
| z | 27.92479 | -28.30232 | -0.37753 |
| μ [Debye] | 0.97309 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87057365 | Eh |
| Final Single Point Energy | -1234.90762749 | |
| Nuclear Repulsion | 2810.60188936 | Eh |
| Dispersion correction | -0.037053835 | Eh |
Report data
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