GENERAL INFO
| Title: | Methoprene_CONF523_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349764 |
| 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 | C7 | 1.422849 |
| O1 | C14 | 1.398187 |
| O2 | C20 | 1.434753 |
| O2 | C19 | 1.337428 |
| O3 | C19 | 1.205936 |
| C4 | H23 | 1.094094 |
| C4 | C6 | 1.524945 |
| C4 | H24 | 1.092931 |
| C4 | C5 | 1.525340 |
| C5 | H26 | 1.095502 |
| C5 | C7 | 1.538065 |
| C5 | H25 | 1.095313 |
| C6 | H27 | 1.096490 |
| C6 | H28 | 1.095603 |
| C6 | C8 | 1.528974 |
| C7 | C10 | 1.530268 |
| C7 | C11 | 1.524939 |
| C8 | C9 | 1.537366 |
| C8 | H29 | 1.097914 |
| C8 | C12 | 1.524274 |
| C9 | H30 | 1.094555 |
| C9 | C13 | 1.490775 |
| C9 | H31 | 1.095804 |
| C10 | H32 | 1.091340 |
| C10 | H34 | 1.090933 |
| C10 | H33 | 1.089781 |
| C11 | H36 | 1.090506 |
| C11 | H35 | 1.089135 |
| C11 | H37 | 1.091088 |
| C12 | H40 | 1.089672 |
| C12 | H39 | 1.089999 |
| C12 | H38 | 1.093138 |
| C13 | C15 | 1.335039 |
| C13 | H41 | 1.086492 |
| C14 | H44 | 1.096031 |
| C14 | H43 | 1.089984 |
| C14 | H42 | 1.096168 |
| C15 | C16 | 1.461213 |
| C15 | H45 | 1.086508 |
| C16 | C18 | 1.346993 |
| C16 | C17 | 1.496958 |
| C17 | H48 | 1.091610 |
| C17 | H47 | 1.091805 |
| C17 | H46 | 1.082501 |
| C18 | H49 | 1.083862 |
| C18 | C19 | 1.471451 |
| C20 | C22 | 1.518902 |
| C20 | H50 | 1.093048 |
| C20 | C21 | 1.515913 |
| C21 | H53 | 1.090822 |
| C21 | H52 | 1.089785 |
| C21 | H51 | 1.089988 |
| C22 | H56 | 1.088783 |
| C22 | H55 | 1.090539 |
| C22 | H54 | 1.091140 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26858631 | Eh |
| Nuclear Repulsion | 1713.51962784 | Eh |
| Electronic Energy | -2683.78821415 | Eh |
| One Electron Energy | -4718.82659875 | Eh |
| Two Electron Energy | 2035.03838460 | Eh |
| Potential Energy | -1935.91960553 | Eh |
| Kinetic Energy | 965.65101923 | Eh |
| Virial Ratio | 2.00478182 | |
| Dispersion correction | -0.023288691 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.03787 | 20.12761 | 0.08974 |
| y | 15.51306 | -14.74035 | 0.77271 |
| z | 4.23784 | -4.43884 | -0.20100 |
| μ [Debye] | 2.04222 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26858631 | Eh |
| Final Single Point Energy | -970.291875 | |
| Nuclear Repulsion | 1713.51962784 | Eh |
| Dispersion correction | -0.023288691 | Eh |
Report data
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