GENERAL INFO
| Title: | Methoprene_CONF343_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349803 |
| 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 | 1.419541 |
| O1 | C14 | 1.397319 |
| O2 | C20 | 1.434464 |
| O2 | C19 | 1.338384 |
| O3 | C19 | 1.205850 |
| C4 | C5 | 1.524286 |
| C4 | H23 | 1.091969 |
| C4 | H24 | 1.094929 |
| C4 | C6 | 1.524183 |
| C5 | H26 | 1.094623 |
| C5 | C7 | 1.532707 |
| C5 | H25 | 1.095418 |
| C6 | H27 | 1.095435 |
| C6 | H28 | 1.096084 |
| C6 | C8 | 1.529552 |
| C7 | C10 | 1.530117 |
| C7 | C11 | 1.530121 |
| C8 | H29 | 1.096551 |
| C8 | C12 | 1.524086 |
| C8 | C9 | 1.540481 |
| C9 | C13 | 1.491881 |
| C9 | H31 | 1.093445 |
| C9 | H30 | 1.094362 |
| C10 | H34 | 1.091192 |
| C10 | H33 | 1.090689 |
| C10 | H32 | 1.090865 |
| C11 | H36 | 1.090872 |
| C11 | H37 | 1.091143 |
| C11 | H35 | 1.090440 |
| C12 | H40 | 1.091300 |
| C12 | H38 | 1.091082 |
| C12 | H39 | 1.091377 |
| C13 | H41 | 1.085853 |
| C13 | C15 | 1.335476 |
| C14 | H42 | 1.096317 |
| C14 | H44 | 1.089936 |
| C14 | H43 | 1.096024 |
| C15 | C16 | 1.460963 |
| C15 | H45 | 1.086673 |
| C16 | C18 | 1.347454 |
| C16 | C17 | 1.496919 |
| C17 | H46 | 1.091621 |
| C17 | H47 | 1.082464 |
| C17 | H48 | 1.091665 |
| C18 | C19 | 1.470706 |
| C18 | H49 | 1.083854 |
| C20 | C21 | 1.518832 |
| C20 | C22 | 1.515826 |
| C20 | H50 | 1.093125 |
| C21 | H53 | 1.091079 |
| C21 | H51 | 1.090594 |
| C21 | H52 | 1.088712 |
| C22 | H56 | 1.090843 |
| C22 | H55 | 1.089839 |
| C22 | H54 | 1.090026 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26914429 | Eh |
| Nuclear Repulsion | 1782.85249942 | Eh |
| Electronic Energy | -2753.12164371 | Eh |
| One Electron Energy | -4857.88704433 | Eh |
| Two Electron Energy | 2104.76540062 | Eh |
| Potential Energy | -1935.92177006 | Eh |
| Kinetic Energy | 965.65262577 | Eh |
| Virial Ratio | 2.00478072 | |
| Dispersion correction | -0.024168583 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.44792 | 21.42349 | -1.02443 |
| y | 5.83116 | -5.99372 | -0.16256 |
| z | 1.57171 | -1.83234 | -0.26063 |
| μ [Debye] | 2.71843 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26914429 | Eh |
| Final Single Point Energy | -970.29331287 | |
| Nuclear Repulsion | 1782.85249942 | Eh |
| Dispersion correction | -0.024168583 | Eh |
Report data
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