GENERAL INFO
| Title: | Acequinocyl_CONF278_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345353 |
| 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 | 1.360782 |
| O1 | C27 | 1.361275 |
| O2 | C18 | 1.209860 |
| O3 | C22 | 1.207395 |
| O4 | C27 | 1.193258 |
| C5 | H30 | 1.095889 |
| C5 | H29 | 1.094622 |
| C5 | C7 | 1.526228 |
| C5 | C6 | 1.524611 |
| C6 | H32 | 1.092595 |
| C6 | H31 | 1.096408 |
| C6 | C8 | 1.524217 |
| C7 | C9 | 1.524716 |
| C7 | H33 | 1.095153 |
| C7 | H34 | 1.094867 |
| C8 | H36 | 1.094945 |
| C8 | C10 | 1.526982 |
| C8 | H35 | 1.094796 |
| C9 | H38 | 1.096738 |
| C9 | H37 | 1.092069 |
| C9 | C11 | 1.521657 |
| C10 | H40 | 1.094881 |
| C10 | H39 | 1.094714 |
| C10 | C12 | 1.527041 |
| C11 | H42 | 1.093667 |
| C11 | C13 | 1.534492 |
| C11 | H41 | 1.092267 |
| C12 | H43 | 1.094807 |
| C12 | H44 | 1.093519 |
| C12 | C14 | 1.523688 |
| C13 | H45 | 1.091395 |
| C13 | C15 | 1.497430 |
| C13 | H46 | 1.090551 |
| C14 | H47 | 1.096407 |
| C14 | H48 | 1.095428 |
| C14 | C16 | 1.524171 |
| C15 | C18 | 1.488240 |
| C15 | C17 | 1.339663 |
| C16 | C21 | 1.521901 |
| C16 | H49 | 1.094307 |
| C16 | H50 | 1.093287 |
| C17 | C22 | 1.487981 |
| C18 | C19 | 1.485624 |
| C19 | C23 | 1.389387 |
| C19 | C20 | 1.393585 |
| C20 | C24 | 1.389340 |
| C20 | C22 | 1.476912 |
| C21 | H52 | 1.092326 |
| C21 | H51 | 1.091382 |
| C21 | H53 | 1.090424 |
| C23 | H54 | 1.081312 |
| C23 | C25 | 1.384697 |
| C24 | C26 | 1.384280 |
| C24 | H55 | 1.081468 |
| C25 | H56 | 1.081751 |
| C25 | C26 | 1.389248 |
| C26 | H57 | 1.081693 |
| C27 | C28 | 1.494264 |
| C28 | H58 | 1.088711 |
| C28 | H59 | 1.085879 |
| C28 | H60 | 1.091147 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87469371 | Eh |
| Nuclear Repulsion | 2695.05547801 | Eh |
| Electronic Energy | -3929.93017171 | Eh |
| One Electron Energy | -7035.99989751 | Eh |
| Two Electron Energy | 3106.06972580 | Eh |
| Potential Energy | -2464.21185398 | Eh |
| Kinetic Energy | 1229.33716027 | Eh |
| Virial Ratio | 2.00450449 | |
| Dispersion correction | -0.031670746 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.77112 | 14.75879 | -0.01233 |
| y | -43.45962 | 43.90029 | 0.44067 |
| z | 27.45820 | -27.56939 | -0.11119 |
| μ [Debye] | 1.15561 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87469371 | Eh |
| Final Single Point Energy | -1234.90636445 | |
| Nuclear Repulsion | 2695.05547801 | Eh |
| Dispersion correction | -0.031670746 | Eh |
Report data
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