GENERAL INFO
| Title: | Acequinocyl_CONF32_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345339 |
| 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 | 1.359940 |
| O1 | C27 | 1.362571 |
| O2 | C18 | 1.209986 |
| O3 | C22 | 1.207985 |
| O4 | C27 | 1.192549 |
| C5 | H29 | 1.095159 |
| C5 | C6 | 1.527191 |
| C5 | H30 | 1.094677 |
| C5 | C7 | 1.524978 |
| C6 | C8 | 1.525002 |
| C6 | H31 | 1.094578 |
| C6 | H32 | 1.095748 |
| C7 | C9 | 1.526514 |
| C7 | H33 | 1.088923 |
| C7 | H34 | 1.095038 |
| C8 | C10 | 1.523312 |
| C8 | H35 | 1.095989 |
| C8 | H36 | 1.093432 |
| C9 | H37 | 1.094845 |
| C9 | H38 | 1.095214 |
| C9 | C11 | 1.526636 |
| C10 | C12 | 1.527193 |
| C10 | H40 | 1.094788 |
| C10 | H39 | 1.094587 |
| C11 | H41 | 1.093025 |
| C11 | H42 | 1.089690 |
| C11 | C13 | 1.536826 |
| C12 | H43 | 1.094735 |
| C12 | H44 | 1.094925 |
| C12 | C14 | 1.526881 |
| C13 | C15 | 1.498980 |
| C13 | H46 | 1.093534 |
| C13 | H45 | 1.090362 |
| C14 | C16 | 1.523511 |
| C14 | H47 | 1.095379 |
| C14 | H48 | 1.093850 |
| C15 | C18 | 1.488198 |
| C15 | C17 | 1.340868 |
| C16 | H50 | 1.093308 |
| C16 | H49 | 1.094963 |
| C16 | C21 | 1.522031 |
| C17 | C22 | 1.487835 |
| C18 | C19 | 1.484856 |
| C19 | C23 | 1.388938 |
| C19 | C20 | 1.392446 |
| C20 | C24 | 1.388693 |
| C20 | C22 | 1.475193 |
| C21 | H51 | 1.090622 |
| C21 | H53 | 1.091610 |
| C21 | H52 | 1.090525 |
| C23 | H54 | 1.081295 |
| C23 | C25 | 1.384886 |
| C24 | C26 | 1.384434 |
| C24 | H55 | 1.081347 |
| C25 | H56 | 1.081773 |
| C25 | C26 | 1.389296 |
| C26 | H57 | 1.081731 |
| C27 | C28 | 1.494460 |
| C28 | H58 | 1.088982 |
| C28 | H59 | 1.091036 |
| C28 | H60 | 1.085748 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.86965095 | Eh |
| Nuclear Repulsion | 2874.93251415 | Eh |
| Electronic Energy | -4109.80216510 | Eh |
| One Electron Energy | -7395.89700024 | Eh |
| Two Electron Energy | 3286.09483514 | Eh |
| Potential Energy | -2464.21602788 | Eh |
| Kinetic Energy | 1229.34637693 | Eh |
| Virial Ratio | 2.00449285 | |
| Dispersion correction | -0.038750605 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.67584 | 13.78228 | 0.10644 |
| y | -12.66186 | 12.69486 | 0.03299 |
| z | 26.55919 | -26.91027 | -0.35108 |
| μ [Debye] | 0.93625 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.86965095 | Eh |
| Final Single Point Energy | -1234.90840155 | |
| Nuclear Repulsion | 2874.93251415 | Eh |
| Dispersion correction | -0.038750605 | Eh |
Report data
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