GENERAL INFO
| Title: | Methoprene_CONF28_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349817 |
| 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 | 1.418761 |
| O1 | C14 | 1.399107 |
| O2 | C20 | 1.433228 |
| O2 | C19 | 1.340276 |
| O3 | C19 | 1.206657 |
| C4 | C6 | 1.534000 |
| C4 | C5 | 1.523288 |
| C4 | H24 | 1.093818 |
| C4 | H23 | 1.089145 |
| C5 | C7 | 1.533581 |
| C5 | H25 | 1.095147 |
| C5 | H26 | 1.095330 |
| C6 | H27 | 1.093974 |
| C6 | H28 | 1.096438 |
| C6 | C8 | 1.535327 |
| C7 | C11 | 1.530071 |
| C7 | C10 | 1.530816 |
| C8 | C9 | 1.542680 |
| C8 | H29 | 1.096855 |
| C8 | C12 | 1.524894 |
| C9 | C13 | 1.490100 |
| C9 | H30 | 1.094966 |
| C9 | H31 | 1.094772 |
| C10 | H34 | 1.091939 |
| C10 | H32 | 1.090680 |
| C10 | H33 | 1.091249 |
| C11 | H37 | 1.091313 |
| C11 | H35 | 1.090219 |
| C11 | H36 | 1.090779 |
| C12 | H40 | 1.091273 |
| C12 | H38 | 1.090642 |
| C12 | H39 | 1.092408 |
| C13 | C15 | 1.335325 |
| C13 | H41 | 1.085928 |
| C14 | H42 | 1.094977 |
| C14 | H43 | 1.096447 |
| C14 | H44 | 1.089307 |
| C15 | H45 | 1.086812 |
| C15 | C16 | 1.460133 |
| C16 | C17 | 1.494902 |
| C16 | C18 | 1.347410 |
| C17 | H46 | 1.090931 |
| C17 | H47 | 1.082519 |
| C17 | H48 | 1.091358 |
| C18 | H49 | 1.084054 |
| C18 | C19 | 1.468610 |
| C20 | C21 | 1.519099 |
| C20 | H50 | 1.093093 |
| C20 | C22 | 1.516022 |
| C21 | H52 | 1.091261 |
| C21 | H53 | 1.090606 |
| C21 | H51 | 1.089129 |
| C22 | H55 | 1.090881 |
| C22 | H54 | 1.089820 |
| C22 | H56 | 1.090039 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26443224 | Eh |
| Nuclear Repulsion | 1994.51729837 | Eh |
| Electronic Energy | -2964.78173061 | Eh |
| One Electron Energy | -5281.53324989 | Eh |
| Two Electron Energy | 2316.75151928 | Eh |
| Potential Energy | -1935.91551002 | Eh |
| Kinetic Energy | 965.65107778 | Eh |
| Virial Ratio | 2.00477745 | |
| Dispersion correction | -0.031772423 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.33002 | 11.90868 | -0.42134 |
| y | 8.73579 | -8.43827 | 0.29752 |
| z | 6.69114 | -6.09844 | 0.59270 |
| μ [Debye] | 1.99710 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26443224 | Eh |
| Final Single Point Energy | -970.29620466 | |
| Nuclear Repulsion | 1994.51729837 | Eh |
| Dispersion correction | -0.031772423 | Eh |
Report data
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