GENERAL INFO
| Title: | Methoprene_CONF222_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349833 |
| 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 | 1.397418 |
| O1 | C7 | 1.419350 |
| O2 | C20 | 1.434814 |
| O2 | C19 | 1.337831 |
| O3 | C19 | 1.205932 |
| C4 | H23 | 1.093357 |
| C4 | H24 | 1.092698 |
| C4 | C6 | 1.524392 |
| C4 | C5 | 1.524614 |
| C5 | H25 | 1.094813 |
| C5 | H26 | 1.095199 |
| C5 | C7 | 1.533045 |
| C6 | H27 | 1.095085 |
| C6 | H28 | 1.096892 |
| C6 | C8 | 1.530308 |
| C7 | C10 | 1.530282 |
| C7 | C11 | 1.530767 |
| C8 | H29 | 1.097766 |
| C8 | C12 | 1.524442 |
| C8 | C9 | 1.537262 |
| C9 | H31 | 1.094588 |
| C9 | H30 | 1.094878 |
| C9 | C13 | 1.491384 |
| C10 | H32 | 1.091252 |
| C10 | H34 | 1.090785 |
| C10 | H33 | 1.090472 |
| C11 | H37 | 1.090920 |
| C11 | H35 | 1.090679 |
| C11 | H36 | 1.091141 |
| C12 | H38 | 1.090712 |
| C12 | H39 | 1.092750 |
| C12 | H40 | 1.090092 |
| C13 | C15 | 1.335345 |
| C13 | H41 | 1.086524 |
| C14 | H43 | 1.096369 |
| C14 | H44 | 1.089927 |
| C14 | H42 | 1.095987 |
| C15 | C16 | 1.461400 |
| C15 | H45 | 1.086489 |
| C16 | C18 | 1.347588 |
| C16 | C17 | 1.497059 |
| C17 | H48 | 1.082458 |
| C17 | H46 | 1.091745 |
| C17 | H47 | 1.091532 |
| C18 | C19 | 1.471401 |
| C18 | H49 | 1.083831 |
| C20 | C22 | 1.516074 |
| C20 | H50 | 1.093321 |
| C20 | C21 | 1.518660 |
| C21 | H53 | 1.090698 |
| C21 | H52 | 1.091101 |
| C21 | H51 | 1.088499 |
| C22 | H56 | 1.090841 |
| C22 | H54 | 1.090024 |
| C22 | H55 | 1.089810 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26982233 | Eh |
| Nuclear Repulsion | 1724.00154608 | Eh |
| Electronic Energy | -2694.27136841 | Eh |
| One Electron Energy | -4740.06804983 | Eh |
| Two Electron Energy | 2045.79668142 | Eh |
| Potential Energy | -1935.91622930 | Eh |
| Kinetic Energy | 965.64640697 | Eh |
| Virial Ratio | 2.00478790 | |
| Dispersion correction | -0.023189208 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.83414 | 23.15163 | -0.68251 |
| y | 10.36162 | -9.79727 | 0.56435 |
| z | 4.64349 | -4.02616 | 0.61732 |
| μ [Debye] | 2.74396 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26982233 | Eh |
| Final Single Point Energy | -970.29301154 | |
| Nuclear Repulsion | 1724.00154608 | Eh |
| Dispersion correction | -0.023189208 | Eh |
Report data
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