GENERAL INFO
| Title: | Tetramethrin_RS_CONF89_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/403674 |
| 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 | 1.326836 |
| O1 | C14 | 1.425548 |
| O2 | C12 | 1.211577 |
| O3 | C23 | 1.204256 |
| O4 | C24 | 1.203689 |
| N5 | C14 | 1.419780 |
| N5 | C23 | 1.390485 |
| N5 | C24 | 1.390399 |
| C6 | C8 | 1.521667 |
| C6 | C9 | 1.510974 |
| C6 | C10 | 1.509271 |
| C6 | C7 | 1.489564 |
| C7 | H25 | 1.087822 |
| C7 | C11 | 1.485944 |
| C7 | C8 | 1.527387 |
| C8 | H26 | 1.083923 |
| C8 | C12 | 1.471351 |
| C9 | H27 | 1.090873 |
| C9 | H29 | 1.092101 |
| C9 | H28 | 1.092152 |
| C10 | H31 | 1.091928 |
| C10 | H30 | 1.091548 |
| C10 | H32 | 1.086226 |
| C11 | C13 | 1.334679 |
| C11 | H33 | 1.086661 |
| C13 | C15 | 1.498017 |
| C13 | C16 | 1.496965 |
| C14 | H35 | 1.089507 |
| C14 | H34 | 1.089894 |
| C15 | H36 | 1.093261 |
| C15 | H37 | 1.092063 |
| C15 | H38 | 1.090220 |
| C16 | H40 | 1.093260 |
| C16 | H41 | 1.088466 |
| C16 | H39 | 1.093794 |
| C17 | C19 | 1.483027 |
| C17 | C18 | 1.333784 |
| C17 | C23 | 1.484208 |
| C18 | C20 | 1.482279 |
| C18 | C24 | 1.483135 |
| C19 | H42 | 1.092911 |
| C19 | H43 | 1.094814 |
| C19 | C21 | 1.530418 |
| C20 | C22 | 1.529684 |
| C20 | H45 | 1.094783 |
| C20 | H44 | 1.092767 |
| C21 | C22 | 1.528184 |
| C21 | H46 | 1.093753 |
| C21 | H47 | 1.090860 |
| C22 | H49 | 1.090799 |
| C22 | H48 | 1.093784 |
Solvation input
| CPCM Dielectric | -0.03056459Eh |
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 | -1094.87515988 | Eh |
| Nuclear Repulsion | 2195.80172015 | Eh |
| Electronic Energy | -3290.67688003 | Eh |
| One Electron Energy | -5853.59280226 | Eh |
| Two Electron Energy | 2562.91592223 | Eh |
| Potential Energy | -2184.92690907 | Eh |
| Kinetic Energy | 1090.05174918 | Eh |
| Virial Ratio | 2.00442494 | |
| Dispersion correction | -0.026928923 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.16034 | -4.84322 | -1.68288 |
| y | 16.46592 | -14.90517 | 1.56075 |
| z | 9.12445 | -7.80457 | 1.31988 |
| μ [Debye] | 6.72982 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87515988 | Eh |
| Final Single Point Energy | -1094.9020888 | |
| CPCM Dielectric | -0.03056459 | Eh |
| Nuclear Repulsion | 2195.80172015 | Eh |
| Dispersion correction | -0.026928923 | Eh |
Report data
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