GENERAL INFO
| Title: | Tetramethrin_RS_CONF90_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/403672 |
| 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 | 1.343501 |
| O1 | C14 | 1.419148 |
| O2 | C12 | 1.205042 |
| O3 | C23 | 1.204828 |
| O4 | C24 | 1.202876 |
| N5 | C23 | 1.388306 |
| N5 | C14 | 1.430366 |
| N5 | C24 | 1.392323 |
| C6 | C7 | 1.493086 |
| C6 | C8 | 1.524101 |
| C6 | C10 | 1.509124 |
| C6 | C9 | 1.509016 |
| C7 | C11 | 1.486771 |
| C7 | H25 | 1.088071 |
| C7 | C8 | 1.515286 |
| C8 | C12 | 1.472406 |
| C8 | H26 | 1.084527 |
| C9 | H27 | 1.090834 |
| C9 | H29 | 1.092006 |
| C9 | H28 | 1.092368 |
| C10 | H31 | 1.092468 |
| C10 | H32 | 1.092015 |
| C10 | H30 | 1.088089 |
| C11 | H33 | 1.086903 |
| C11 | C13 | 1.334182 |
| C13 | C15 | 1.498251 |
| C13 | C16 | 1.496449 |
| C14 | H35 | 1.090206 |
| C14 | H34 | 1.087445 |
| C15 | H38 | 1.093381 |
| C15 | H37 | 1.090155 |
| C15 | H36 | 1.093436 |
| C16 | H41 | 1.093775 |
| C16 | H39 | 1.088882 |
| C16 | H40 | 1.093806 |
| C17 | C23 | 1.483643 |
| C17 | C19 | 1.482898 |
| C17 | C18 | 1.333107 |
| C18 | C24 | 1.484300 |
| C18 | C20 | 1.482942 |
| C19 | H42 | 1.092656 |
| C19 | H43 | 1.095173 |
| C19 | C21 | 1.530066 |
| C20 | H44 | 1.092684 |
| C20 | C22 | 1.529975 |
| C20 | H45 | 1.094920 |
| C21 | H46 | 1.093797 |
| C21 | H47 | 1.090965 |
| C21 | C22 | 1.528238 |
| C22 | H49 | 1.090984 |
| C22 | H48 | 1.093957 |
Solvation input
| CPCM Dielectric | -0.03269746Eh |
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 | -1094.87339318 | Eh |
| Nuclear Repulsion | 2193.10702214 | Eh |
| Electronic Energy | -3287.98041532 | Eh |
| One Electron Energy | -5849.27237353 | Eh |
| Two Electron Energy | 2561.29195821 | Eh |
| Potential Energy | -2184.91387971 | Eh |
| Kinetic Energy | 1090.04048653 | Eh |
| Virial Ratio | 2.00443369 | |
| Dispersion correction | -0.026102243 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.50905 | -9.77058 | -0.26153 |
| y | 14.85010 | -15.09198 | -0.24189 |
| z | 12.90171 | -11.70491 | 1.19680 |
| μ [Debye] | 3.17393 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87339318 | Eh |
| Final Single Point Energy | -1094.89949543 | |
| CPCM Dielectric | -0.03269746 | Eh |
| Nuclear Repulsion | 2193.10702214 | Eh |
| Dispersion correction | -0.026102243 | Eh |
Report data
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