GENERAL INFO
| Title: | Tetramethrin_RR_CONF239_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/408102 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C12 | 1.330039 |
| O1 | C14 | 1.427577 |
| O2 | C12 | 1.209070 |
| O3 | C23 | 1.203722 |
| O4 | C24 | 1.203256 |
| N5 | C24 | 1.391602 |
| N5 | C14 | 1.418696 |
| N5 | C23 | 1.390678 |
| C6 | C7 | 1.503510 |
| C6 | C10 | 1.508375 |
| C6 | C8 | 1.519535 |
| C6 | C9 | 1.509220 |
| C7 | C8 | 1.507276 |
| C7 | H25 | 1.084904 |
| C7 | C11 | 1.482014 |
| C8 | C12 | 1.475992 |
| C8 | H26 | 1.085479 |
| C9 | H28 | 1.092105 |
| C9 | H29 | 1.092119 |
| C9 | H27 | 1.089183 |
| C10 | H31 | 1.089738 |
| C10 | H32 | 1.091970 |
| C10 | H30 | 1.092057 |
| C11 | H33 | 1.086463 |
| C11 | C13 | 1.335965 |
| C13 | C16 | 1.499438 |
| C13 | C15 | 1.498124 |
| C14 | H35 | 1.089952 |
| C14 | H34 | 1.089009 |
| C15 | H37 | 1.090035 |
| C15 | H36 | 1.093596 |
| C15 | H38 | 1.093355 |
| C16 | H39 | 1.088953 |
| C16 | H40 | 1.093831 |
| C16 | H41 | 1.092419 |
| C17 | C23 | 1.484378 |
| C17 | C19 | 1.482894 |
| C17 | C18 | 1.333958 |
| C18 | C20 | 1.482469 |
| C18 | C24 | 1.482713 |
| C19 | C21 | 1.530498 |
| C19 | H42 | 1.092694 |
| C19 | H43 | 1.094698 |
| C20 | H44 | 1.092688 |
| C20 | H45 | 1.094822 |
| C20 | C22 | 1.529891 |
| C21 | C22 | 1.528105 |
| C21 | H47 | 1.090879 |
| C21 | H46 | 1.093610 |
| C22 | H48 | 1.093582 |
| C22 | H49 | 1.090921 |
Solvation input
| CPCM Dielectric | -0.03130971Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1094.87859619 | Eh |
| Nuclear Repulsion | 2092.71837801 | Eh |
| Electronic Energy | -3187.59697420 | Eh |
| One Electron Energy | -5647.10052972 | Eh |
| Two Electron Energy | 2459.50355552 | Eh |
| Potential Energy | -2184.92329542 | Eh |
| Kinetic Energy | 1090.04469924 | Eh |
| Virial Ratio | 2.00443459 | |
| Dispersion correction | -0.023052896 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.61608 | 15.91923 | 1.30315 |
| y | -18.01849 | 16.15763 | -1.86086 |
| z | -15.03739 | 13.47556 | -1.56183 |
| μ [Debye] | 7.00741 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87859619 | Eh |
| Final Single Point Energy | -1094.90164908 | |
| CPCM Dielectric | -0.03130971 | Eh |
| Nuclear Repulsion | 2092.71837801 | Eh |
| Dispersion correction | -0.023052896 | Eh |
Report data
This HTML file
