GENERAL INFO
| Title: | Methoprene_CONF417_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349788 |
| 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 | 1.420261 |
| O1 | C14 | 1.397668 |
| O2 | C20 | 1.434936 |
| O2 | C19 | 1.337791 |
| O3 | C19 | 1.205949 |
| C4 | H24 | 1.092401 |
| C4 | C5 | 1.523947 |
| C4 | H23 | 1.094472 |
| C4 | C6 | 1.524056 |
| C5 | H25 | 1.094966 |
| C5 | C7 | 1.537344 |
| C5 | H26 | 1.095983 |
| C6 | H28 | 1.096274 |
| C6 | C8 | 1.528074 |
| C6 | H27 | 1.095397 |
| C7 | C11 | 1.530534 |
| C7 | C10 | 1.525399 |
| C8 | C9 | 1.540321 |
| C8 | H29 | 1.096590 |
| C8 | C12 | 1.525585 |
| C9 | H30 | 1.093468 |
| C9 | C13 | 1.492355 |
| C9 | H31 | 1.095373 |
| C10 | H34 | 1.090559 |
| C10 | H32 | 1.090723 |
| C10 | H33 | 1.089647 |
| C11 | H37 | 1.090616 |
| C11 | H36 | 1.091299 |
| C11 | H35 | 1.091248 |
| C12 | H38 | 1.092107 |
| C12 | H40 | 1.089618 |
| C12 | H39 | 1.091667 |
| C13 | C15 | 1.335518 |
| C13 | H41 | 1.085475 |
| C14 | H43 | 1.096009 |
| C14 | H42 | 1.089917 |
| C14 | H44 | 1.096871 |
| C15 | H45 | 1.086600 |
| C15 | C16 | 1.460989 |
| C16 | C18 | 1.347469 |
| C16 | C17 | 1.497152 |
| C17 | H46 | 1.082375 |
| C17 | H47 | 1.091788 |
| C17 | H48 | 1.091534 |
| C18 | H49 | 1.083842 |
| C18 | C19 | 1.471291 |
| C20 | C21 | 1.515747 |
| C20 | C22 | 1.518502 |
| C20 | H50 | 1.093040 |
| C21 | H52 | 1.090780 |
| C21 | H53 | 1.090074 |
| C21 | H51 | 1.089840 |
| C22 | H54 | 1.091075 |
| C22 | H56 | 1.088780 |
| C22 | H55 | 1.090585 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26883947 | Eh |
| Nuclear Repulsion | 1784.21685436 | Eh |
| Electronic Energy | -2754.48569383 | Eh |
| One Electron Energy | -4860.39220515 | Eh |
| Two Electron Energy | 2105.90651132 | Eh |
| Potential Energy | -1935.92118492 | Eh |
| Kinetic Energy | 965.65234545 | Eh |
| Virial Ratio | 2.00478070 | |
| Dispersion correction | -0.024145755 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.68878 | 16.57782 | -0.11096 |
| y | 12.48994 | -12.26278 | 0.22716 |
| z | -0.57801 | -0.04212 | -0.62013 |
| μ [Debye] | 1.70219 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26883947 | Eh |
| Final Single Point Energy | -970.29298522 | |
| Nuclear Repulsion | 1784.21685436 | Eh |
| Dispersion correction | -0.024145755 | Eh |
Report data
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