GENERAL INFO
| Title: | Methoprene_CONF219_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349512 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H34O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C14 | 1.408562 |
| O1 | C7 | 1.430141 |
| O2 | C20 | 1.444813 |
| O2 | C19 | 1.333482 |
| O3 | C19 | 1.214940 |
| C4 | H23 | 1.094113 |
| C4 | H24 | 1.093291 |
| C4 | C6 | 1.523973 |
| C4 | C5 | 1.525123 |
| C5 | H26 | 1.094125 |
| C5 | H25 | 1.095566 |
| C5 | C7 | 1.535306 |
| C6 | H28 | 1.094423 |
| C6 | H27 | 1.096555 |
| C6 | C8 | 1.529301 |
| C7 | C11 | 1.523698 |
| C7 | C10 | 1.528211 |
| C8 | H29 | 1.097285 |
| C8 | C9 | 1.540120 |
| C8 | C12 | 1.523478 |
| C9 | H30 | 1.094767 |
| C9 | H31 | 1.094081 |
| C9 | C13 | 1.489591 |
| C10 | H32 | 1.091277 |
| C10 | H33 | 1.090681 |
| C10 | H34 | 1.091805 |
| C11 | H37 | 1.091708 |
| C11 | H35 | 1.090934 |
| C11 | H36 | 1.090201 |
| C12 | H38 | 1.090811 |
| C12 | H39 | 1.092638 |
| C12 | H40 | 1.091335 |
| C13 | C15 | 1.337357 |
| C13 | H41 | 1.086249 |
| C14 | H44 | 1.090478 |
| C14 | H42 | 1.094760 |
| C14 | H43 | 1.094459 |
| C15 | H45 | 1.086477 |
| C15 | C16 | 1.460773 |
| C16 | C17 | 1.495271 |
| C16 | C18 | 1.351356 |
| C17 | H48 | 1.091664 |
| C17 | H47 | 1.090932 |
| C17 | H46 | 1.082167 |
| C18 | H49 | 1.083932 |
| C18 | C19 | 1.464706 |
| C20 | C21 | 1.513091 |
| C20 | H50 | 1.092237 |
| C20 | C22 | 1.515852 |
| C21 | H52 | 1.091108 |
| C21 | H53 | 1.089646 |
| C21 | H51 | 1.090278 |
| C22 | H55 | 1.091135 |
| C22 | H54 | 1.089511 |
| C22 | H56 | 1.090298 |
Solvation input
| CPCM Dielectric | -0.02832593Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.27493034 | Eh |
| Nuclear Repulsion | 1803.86110147 | Eh |
| Electronic Energy | -2774.13603180 | Eh |
| One Electron Energy | -4900.19021425 | Eh |
| Two Electron Energy | 2126.05418245 | Eh |
| Potential Energy | -1935.88969576 | Eh |
| Kinetic Energy | 965.61476542 | Eh |
| Virial Ratio | 2.00482611 | |
| Dispersion correction | -0.024057176 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.26678 | 16.79609 | -0.47068 |
| y | 8.49817 | -8.73531 | -0.23715 |
| z | 6.00182 | -4.66186 | 1.33995 |
| μ [Debye] | 3.65989 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.27493034 | Eh |
| Final Single Point Energy | -970.29898751 | |
| CPCM Dielectric | -0.02832593 | Eh |
| Nuclear Repulsion | 1803.86110147 | Eh |
| Dispersion correction | -0.024057176 | Eh |
Report data
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