GENERAL INFO
| Title: | Methoprene_CONF522_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349424 |
| 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 | 1.428629 |
| O1 | C14 | 1.407811 |
| O2 | C20 | 1.443624 |
| O2 | C19 | 1.334059 |
| O3 | C19 | 1.214847 |
| C4 | C5 | 1.525070 |
| C4 | C6 | 1.524474 |
| C4 | H23 | 1.093859 |
| C4 | H24 | 1.092885 |
| C5 | H25 | 1.096129 |
| C5 | H26 | 1.093972 |
| C5 | C7 | 1.532623 |
| C6 | C8 | 1.528279 |
| C6 | H27 | 1.095984 |
| C6 | H28 | 1.095859 |
| C7 | C11 | 1.527704 |
| C7 | C10 | 1.528006 |
| C8 | C9 | 1.539855 |
| C8 | H29 | 1.096100 |
| C8 | C12 | 1.524750 |
| C9 | H30 | 1.093133 |
| C9 | C13 | 1.491201 |
| C9 | H31 | 1.095435 |
| C10 | H33 | 1.090913 |
| C10 | H32 | 1.090591 |
| C10 | H34 | 1.091712 |
| C11 | H35 | 1.091130 |
| C11 | H37 | 1.090709 |
| C11 | H36 | 1.090803 |
| C12 | H39 | 1.092111 |
| C12 | H38 | 1.090135 |
| C12 | H40 | 1.091664 |
| C13 | H41 | 1.085826 |
| C13 | C15 | 1.337626 |
| C14 | H43 | 1.094713 |
| C14 | H42 | 1.090471 |
| C14 | H44 | 1.094488 |
| C15 | C16 | 1.460467 |
| C15 | H45 | 1.086745 |
| C16 | C18 | 1.351291 |
| C16 | C17 | 1.495516 |
| C17 | H47 | 1.082696 |
| C17 | H48 | 1.091563 |
| C17 | H46 | 1.091400 |
| C18 | C19 | 1.464817 |
| C18 | H49 | 1.084159 |
| C20 | C22 | 1.516580 |
| C20 | C21 | 1.513044 |
| C20 | H50 | 1.092131 |
| C21 | H52 | 1.091399 |
| C21 | H53 | 1.089588 |
| C21 | H51 | 1.090330 |
| C22 | H55 | 1.090284 |
| C22 | H54 | 1.091301 |
| C22 | H56 | 1.089680 |
Solvation input
| CPCM Dielectric | -0.02805372Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.27392114 | Eh |
| Nuclear Repulsion | 1764.86690224 | Eh |
| Electronic Energy | -2735.14082337 | Eh |
| One Electron Energy | -4822.60396427 | Eh |
| Two Electron Energy | 2087.46314090 | Eh |
| Potential Energy | -1935.88458235 | Eh |
| Kinetic Energy | 965.61066121 | Eh |
| Virial Ratio | 2.00482934 | |
| Dispersion correction | -0.023661167 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.79280 | 18.81111 | -0.98169 |
| y | 13.91153 | -13.19039 | 0.72114 |
| z | 3.31991 | -3.45720 | -0.13728 |
| μ [Debye] | 3.11576 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.27392114 | Eh |
| Final Single Point Energy | -970.2975823 | |
| CPCM Dielectric | -0.02805372 | Eh |
| Nuclear Repulsion | 1764.86690224 | Eh |
| Dispersion correction | -0.023661167 | Eh |
Report data
This HTML file
