GENERAL INFO
| Title: | Methoprene_CONF535_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349761 |
| 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 | 1.397656 |
| O1 | C7 | 1.419312 |
| O2 | C20 | 1.434508 |
| O2 | C19 | 1.337498 |
| O3 | C19 | 1.206153 |
| C4 | H23 | 1.092528 |
| C4 | C6 | 1.526020 |
| C4 | C5 | 1.523760 |
| C4 | H24 | 1.092607 |
| C5 | H26 | 1.094746 |
| C5 | H25 | 1.096522 |
| C5 | C7 | 1.538036 |
| C6 | H27 | 1.095707 |
| C6 | H28 | 1.094927 |
| C6 | C8 | 1.529808 |
| C7 | C11 | 1.525483 |
| C7 | C10 | 1.530810 |
| C8 | C9 | 1.538664 |
| C8 | C12 | 1.525689 |
| C8 | H29 | 1.095699 |
| C9 | H30 | 1.093277 |
| C9 | H31 | 1.095983 |
| C9 | C13 | 1.492600 |
| C10 | H33 | 1.091169 |
| C10 | H34 | 1.091269 |
| C10 | H32 | 1.090691 |
| C11 | H36 | 1.089866 |
| C11 | H35 | 1.090710 |
| C11 | H37 | 1.090952 |
| C12 | H39 | 1.091666 |
| C12 | H40 | 1.091318 |
| C12 | H38 | 1.090883 |
| C13 | H41 | 1.085566 |
| C13 | C15 | 1.335408 |
| C14 | H42 | 1.089987 |
| C14 | H43 | 1.096990 |
| C14 | H44 | 1.096158 |
| C15 | C16 | 1.460748 |
| C15 | H45 | 1.086817 |
| C16 | C18 | 1.347076 |
| C16 | C17 | 1.496456 |
| C17 | H47 | 1.082505 |
| C17 | H48 | 1.092077 |
| C17 | H46 | 1.091584 |
| C18 | H49 | 1.083761 |
| C18 | C19 | 1.471386 |
| C20 | H50 | 1.093475 |
| C20 | C22 | 1.516183 |
| C20 | C21 | 1.518665 |
| C21 | H52 | 1.088564 |
| C21 | H51 | 1.090667 |
| C21 | H53 | 1.090983 |
| C22 | H55 | 1.090070 |
| C22 | H56 | 1.089869 |
| C22 | H54 | 1.090816 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26772063 | Eh |
| Nuclear Repulsion | 1826.13429805 | Eh |
| Electronic Energy | -2796.40201868 | Eh |
| One Electron Energy | -4944.20107653 | Eh |
| Two Electron Energy | 2147.79905785 | Eh |
| Potential Energy | -1935.91601827 | Eh |
| Kinetic Energy | 965.64829765 | Eh |
| Virial Ratio | 2.00478375 | |
| Dispersion correction | -0.025566609 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.01605 | 18.09840 | -0.91765 |
| y | 7.85511 | -7.54347 | 0.31164 |
| z | -0.48606 | 0.16584 | -0.32022 |
| μ [Debye] | 2.59431 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26772063 | Eh |
| Final Single Point Energy | -970.29328724 | |
| Nuclear Repulsion | 1826.13429805 | Eh |
| Dispersion correction | -0.025566609 | Eh |
Report data
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