GENERAL INFO
| Title: | Acequinocyl_CONF40_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345325 |
| 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 | 1.362823 |
| O1 | C17 | 1.359118 |
| O2 | C18 | 1.209945 |
| O3 | C22 | 1.207843 |
| O4 | C27 | 1.191812 |
| C5 | H30 | 1.094131 |
| C5 | H29 | 1.093266 |
| C5 | C7 | 1.529127 |
| C5 | C6 | 1.525318 |
| C6 | H31 | 1.094711 |
| C6 | H32 | 1.095794 |
| C6 | C8 | 1.523083 |
| C7 | C9 | 1.527892 |
| C7 | H34 | 1.094180 |
| C7 | H33 | 1.094725 |
| C8 | C10 | 1.523123 |
| C8 | H35 | 1.094803 |
| C8 | H36 | 1.095573 |
| C9 | C11 | 1.531961 |
| C9 | H38 | 1.092721 |
| C9 | H37 | 1.090115 |
| C10 | C12 | 1.522997 |
| C10 | H40 | 1.095790 |
| C10 | H39 | 1.095747 |
| C11 | C13 | 1.536534 |
| C11 | H41 | 1.091740 |
| C11 | H42 | 1.092766 |
| C12 | H43 | 1.095932 |
| C12 | H44 | 1.094320 |
| C12 | C14 | 1.523576 |
| C13 | H46 | 1.090144 |
| C13 | H45 | 1.091204 |
| C13 | C15 | 1.500509 |
| C14 | H48 | 1.095831 |
| C14 | H47 | 1.094537 |
| C14 | C16 | 1.526349 |
| C15 | C18 | 1.488024 |
| C15 | C17 | 1.340440 |
| C16 | H50 | 1.094306 |
| C16 | C21 | 1.523092 |
| C16 | H49 | 1.093345 |
| C17 | C22 | 1.486144 |
| C18 | C19 | 1.486646 |
| C19 | C23 | 1.389342 |
| C19 | C20 | 1.393882 |
| C20 | C24 | 1.389240 |
| C20 | C22 | 1.476248 |
| C21 | H52 | 1.092478 |
| C21 | H51 | 1.090226 |
| C21 | H53 | 1.090353 |
| C23 | H54 | 1.081307 |
| C23 | C25 | 1.384905 |
| C24 | C26 | 1.384184 |
| C24 | H55 | 1.081593 |
| C25 | H56 | 1.081809 |
| C25 | C26 | 1.388986 |
| C26 | H57 | 1.081851 |
| C27 | C28 | 1.494879 |
| C28 | H59 | 1.085789 |
| C28 | H60 | 1.089256 |
| C28 | H58 | 1.091070 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87077117 | Eh |
| Nuclear Repulsion | 2822.83557036 | Eh |
| Electronic Energy | -4057.70634153 | Eh |
| One Electron Energy | -7291.47273120 | Eh |
| Two Electron Energy | 3233.76638967 | Eh |
| Potential Energy | -2464.20864605 | Eh |
| Kinetic Energy | 1229.33787489 | Eh |
| Virial Ratio | 2.00450071 | |
| Dispersion correction | -0.037466262 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.83976 | 17.83559 | -0.00416 |
| y | -4.95683 | 4.91770 | -0.03912 |
| z | 25.74003 | -26.08097 | -0.34094 |
| μ [Debye] | 0.87235 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87077117 | Eh |
| Final Single Point Energy | -1234.90823743 | |
| Nuclear Repulsion | 2822.83557036 | Eh |
| Dispersion correction | -0.037466262 | Eh |
Report data
This HTML file
