GENERAL INFO
| Title: | Methoprene_CONF31_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349810 |
| 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 | 1.398512 |
| O1 | C7 | 1.419684 |
| O2 | C19 | 1.338766 |
| O2 | C20 | 1.433910 |
| O3 | C19 | 1.206925 |
| C4 | H23 | 1.087777 |
| C4 | H24 | 1.094884 |
| C4 | C5 | 1.525254 |
| C4 | C6 | 1.524729 |
| C5 | C7 | 1.533969 |
| C5 | H25 | 1.095114 |
| C5 | H26 | 1.094534 |
| C6 | H28 | 1.096457 |
| C6 | H27 | 1.095716 |
| C6 | C8 | 1.533158 |
| C7 | C10 | 1.529621 |
| C7 | C11 | 1.529642 |
| C8 | H29 | 1.097721 |
| C8 | C9 | 1.540505 |
| C8 | C12 | 1.526320 |
| C9 | H30 | 1.096655 |
| C9 | C13 | 1.491032 |
| C9 | H31 | 1.094720 |
| C10 | H33 | 1.091371 |
| C10 | H34 | 1.090872 |
| C10 | H32 | 1.090895 |
| C11 | H37 | 1.091285 |
| C11 | H35 | 1.090975 |
| C11 | H36 | 1.090988 |
| C12 | H38 | 1.090582 |
| C12 | H39 | 1.092408 |
| C12 | H40 | 1.091166 |
| C13 | H41 | 1.086358 |
| C13 | C15 | 1.335601 |
| C14 | H43 | 1.096880 |
| C14 | H44 | 1.095908 |
| C14 | H42 | 1.089917 |
| C15 | H45 | 1.086105 |
| C15 | C16 | 1.460533 |
| C16 | C17 | 1.497085 |
| C16 | C18 | 1.348066 |
| C17 | H48 | 1.092622 |
| C17 | H47 | 1.091307 |
| C17 | H46 | 1.082329 |
| C18 | H49 | 1.083693 |
| C18 | C19 | 1.470655 |
| C20 | C21 | 1.519180 |
| C20 | H50 | 1.093257 |
| C20 | C22 | 1.516163 |
| C21 | H53 | 1.090587 |
| C21 | H52 | 1.091224 |
| C21 | H51 | 1.088814 |
| C22 | H55 | 1.090833 |
| C22 | H54 | 1.089789 |
| C22 | H56 | 1.089985 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26643465 | Eh |
| Nuclear Repulsion | 1927.06252371 | Eh |
| Electronic Energy | -2897.32895837 | Eh |
| One Electron Energy | -5146.46535110 | Eh |
| Two Electron Energy | 2249.13639274 | Eh |
| Potential Energy | -1935.90862154 | Eh |
| Kinetic Energy | 965.64218689 | Eh |
| Virial Ratio | 2.00478878 | |
| Dispersion correction | -0.028517840 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.28648 | 14.78194 | -0.50454 |
| y | 8.90686 | -8.72257 | 0.18429 |
| z | 2.99651 | -2.74771 | 0.24880 |
| μ [Debye] | 1.50466 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26643465 | Eh |
| Final Single Point Energy | -970.29495249 | |
| Nuclear Repulsion | 1927.06252371 | Eh |
| Dispersion correction | -0.028517840 | Eh |
Report data
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