GENERAL INFO
| Title: | Tetramethrin_RS_CONF95_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/443775 |
| 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 | 1.349154 |
| O1 | C14 | 1.417500 |
| O2 | C12 | 1.204203 |
| O3 | C23 | 1.203898 |
| O4 | C24 | 1.203968 |
| N5 | C23 | 1.391097 |
| N5 | C14 | 1.428289 |
| N5 | C24 | 1.391162 |
| C6 | C10 | 1.508961 |
| C6 | C9 | 1.511457 |
| C6 | C8 | 1.513954 |
| C6 | C7 | 1.488577 |
| C7 | C11 | 1.481841 |
| C7 | H25 | 1.087402 |
| C7 | C8 | 1.538368 |
| C8 | H26 | 1.083624 |
| C8 | C12 | 1.468503 |
| C9 | H28 | 1.091906 |
| C9 | H29 | 1.091871 |
| C9 | H27 | 1.091061 |
| C10 | H30 | 1.086003 |
| C10 | H31 | 1.091733 |
| C10 | H32 | 1.092058 |
| C11 | H33 | 1.085646 |
| C11 | C13 | 1.335533 |
| C13 | C16 | 1.503252 |
| C13 | C15 | 1.496444 |
| C14 | H35 | 1.087240 |
| C14 | H34 | 1.088006 |
| C15 | H38 | 1.090075 |
| C15 | H36 | 1.093552 |
| C15 | H37 | 1.093527 |
| C16 | H39 | 1.091497 |
| C16 | H41 | 1.093842 |
| C16 | H40 | 1.090749 |
| C17 | C23 | 1.484341 |
| C17 | C18 | 1.333371 |
| C17 | C19 | 1.482588 |
| C18 | C24 | 1.483661 |
| C18 | C20 | 1.483038 |
| C19 | C21 | 1.529894 |
| C19 | H43 | 1.095435 |
| C19 | H42 | 1.092585 |
| C20 | H44 | 1.092637 |
| C20 | H45 | 1.094867 |
| C20 | C22 | 1.530197 |
| C21 | H46 | 1.093732 |
| C21 | C22 | 1.528640 |
| C21 | H47 | 1.090938 |
| C22 | H48 | 1.093704 |
| C22 | H49 | 1.090983 |
Solvation input
| CPCM Dielectric | -0.03466343Eh |
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 | -1094.87531790 | Eh |
| Nuclear Repulsion | 2190.38509747 | Eh |
| Electronic Energy | -3285.26041538 | Eh |
| One Electron Energy | -5843.43673681 | Eh |
| Two Electron Energy | 2558.17632144 | Eh |
| Potential Energy | -2184.91155845 | Eh |
| Kinetic Energy | 1090.03624055 | Eh |
| Virial Ratio | 2.00443937 | |
| Dispersion correction | -0.027082096 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.17060 | -8.49720 | -1.32660 |
| y | 17.97072 | -17.16242 | 0.80830 |
| z | -7.31573 | 5.85906 | -1.45667 |
| μ [Debye] | 5.41295 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.8753179 | Eh |
| Final Single Point Energy | -1094.9024 | |
| CPCM Dielectric | -0.03466343 | Eh |
| Nuclear Repulsion | 2190.38509747 | Eh |
| Dispersion correction | -0.027082096 | Eh |
Report data
This HTML file
