GENERAL INFO
| Title: | Methoprene_CONF372_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349796 |
| 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 | 1.397898 |
| O1 | C7 | 1.420150 |
| O2 | C19 | 1.338403 |
| O2 | C20 | 1.434580 |
| O3 | C19 | 1.206236 |
| C4 | H23 | 1.093273 |
| C4 | C6 | 1.528507 |
| C4 | H24 | 1.092134 |
| C4 | C5 | 1.525339 |
| C5 | H26 | 1.094366 |
| C5 | H25 | 1.094910 |
| C5 | C7 | 1.533380 |
| C6 | H27 | 1.095482 |
| C6 | H28 | 1.095558 |
| C6 | C8 | 1.532338 |
| C7 | C11 | 1.530641 |
| C7 | C10 | 1.530590 |
| C8 | H29 | 1.096580 |
| C8 | C12 | 1.524349 |
| C8 | C9 | 1.537870 |
| C9 | H31 | 1.094734 |
| C9 | C13 | 1.491228 |
| C9 | H30 | 1.094969 |
| C10 | H33 | 1.091003 |
| C10 | H34 | 1.091174 |
| C10 | H32 | 1.090470 |
| C11 | H36 | 1.091095 |
| C11 | H35 | 1.090660 |
| C11 | H37 | 1.091129 |
| C12 | H40 | 1.090956 |
| C12 | H38 | 1.092917 |
| C12 | H39 | 1.090082 |
| C13 | C15 | 1.335820 |
| C13 | H41 | 1.086529 |
| C14 | H44 | 1.096098 |
| C14 | H43 | 1.090109 |
| C14 | H42 | 1.096252 |
| C15 | C16 | 1.461227 |
| C15 | H45 | 1.086712 |
| C16 | C18 | 1.347795 |
| C16 | C17 | 1.497262 |
| C17 | H46 | 1.082398 |
| C17 | H47 | 1.091718 |
| C17 | H48 | 1.091764 |
| C18 | C19 | 1.471395 |
| C18 | H49 | 1.083940 |
| C20 | C21 | 1.516185 |
| C20 | C22 | 1.519057 |
| C20 | H50 | 1.093302 |
| C21 | H52 | 1.089801 |
| C21 | H51 | 1.090007 |
| C21 | H53 | 1.090832 |
| C22 | H55 | 1.090633 |
| C22 | H56 | 1.088526 |
| C22 | H54 | 1.091154 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26861018 | Eh |
| Nuclear Repulsion | 1758.82318533 | Eh |
| Electronic Energy | -2729.09179551 | Eh |
| One Electron Energy | -4809.82184353 | Eh |
| Two Electron Energy | 2080.73004802 | Eh |
| Potential Energy | -1935.90133122 | Eh |
| Kinetic Energy | 965.63272104 | Eh |
| Virial Ratio | 2.00480088 | |
| Dispersion correction | -0.023838138 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.77555 | 24.67725 | -1.09830 |
| y | 4.40622 | -4.31310 | 0.09312 |
| z | -0.33516 | 0.66466 | 0.32950 |
| μ [Debye] | 2.92419 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26861018 | Eh |
| Final Single Point Energy | -970.29244832 | |
| Nuclear Repulsion | 1758.82318533 | Eh |
| Dispersion correction | -0.023838138 | Eh |
Report data
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