GENERAL INFO
| Title: | Acequinocyl_CONF436_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345322 |
| 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 | 1.365422 |
| O1 | C17 | 1.359299 |
| O2 | C18 | 1.209796 |
| O3 | C22 | 1.207842 |
| O4 | C27 | 1.190842 |
| C5 | H29 | 1.094362 |
| C5 | C6 | 1.526475 |
| C5 | H30 | 1.094240 |
| C5 | C7 | 1.527691 |
| C6 | H32 | 1.094399 |
| C6 | H31 | 1.093211 |
| C6 | C8 | 1.525248 |
| C7 | H33 | 1.094551 |
| C7 | H34 | 1.094608 |
| C7 | C9 | 1.523844 |
| C8 | C10 | 1.526398 |
| C8 | H36 | 1.094434 |
| C8 | H35 | 1.094846 |
| C9 | C11 | 1.522067 |
| C9 | H38 | 1.094572 |
| C9 | H37 | 1.094523 |
| C10 | C12 | 1.524834 |
| C10 | H39 | 1.094206 |
| C10 | H40 | 1.095658 |
| C11 | C13 | 1.532653 |
| C11 | H41 | 1.093162 |
| C11 | H42 | 1.094184 |
| C12 | C14 | 1.522160 |
| C12 | H43 | 1.096082 |
| C12 | H44 | 1.094799 |
| C13 | C15 | 1.499743 |
| C13 | H46 | 1.089943 |
| C13 | H45 | 1.092430 |
| C14 | H47 | 1.095649 |
| C14 | C16 | 1.522009 |
| C14 | H48 | 1.095609 |
| C15 | C18 | 1.487098 |
| C15 | C17 | 1.338855 |
| C16 | H50 | 1.094319 |
| C16 | C21 | 1.520617 |
| C16 | H49 | 1.093558 |
| C17 | C22 | 1.485654 |
| C18 | C19 | 1.486966 |
| C19 | C23 | 1.389520 |
| C19 | C20 | 1.393597 |
| C20 | C24 | 1.389087 |
| C20 | C22 | 1.477020 |
| C21 | H52 | 1.090799 |
| C21 | H51 | 1.091350 |
| C21 | H53 | 1.091420 |
| C23 | C25 | 1.384838 |
| C23 | H54 | 1.081338 |
| C24 | C26 | 1.384084 |
| C24 | H55 | 1.081476 |
| C25 | H56 | 1.081825 |
| C25 | C26 | 1.388852 |
| C26 | H57 | 1.081808 |
| C27 | C28 | 1.495101 |
| C28 | H60 | 1.089338 |
| C28 | H58 | 1.085651 |
| C28 | H59 | 1.090888 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87267196 | Eh |
| Nuclear Repulsion | 2751.13935518 | Eh |
| Electronic Energy | -3986.01202714 | Eh |
| One Electron Energy | -7147.87553986 | Eh |
| Two Electron Energy | 3161.86351272 | Eh |
| Potential Energy | -2464.23063446 | Eh |
| Kinetic Energy | 1229.35796250 | Eh |
| Virial Ratio | 2.00448585 | |
| Dispersion correction | -0.033440927 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.24598 | 12.99940 | -0.24658 |
| y | -1.42609 | 1.26656 | -0.15953 |
| z | 39.03202 | -38.63067 | 0.40136 |
| μ [Debye] | 1.26412 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87267196 | Eh |
| Final Single Point Energy | -1234.90611289 | |
| Nuclear Repulsion | 2751.13935518 | Eh |
| Dispersion correction | -0.033440927 | Eh |
Report data
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