GENERAL INFO
| Title: | Tetramethrin_RR_CONF155_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444097 |
| 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 | C14 | 1.421261 |
| O1 | C12 | 1.343688 |
| O2 | C12 | 1.205441 |
| O3 | C23 | 1.204289 |
| O4 | C24 | 1.203788 |
| N5 | C14 | 1.426125 |
| N5 | C23 | 1.389421 |
| N5 | C24 | 1.390265 |
| C6 | C8 | 1.521925 |
| C6 | C10 | 1.509206 |
| C6 | C7 | 1.498248 |
| C6 | C9 | 1.507927 |
| C7 | C8 | 1.511215 |
| C7 | H25 | 1.085902 |
| C7 | C11 | 1.482951 |
| C8 | H26 | 1.084747 |
| C8 | C12 | 1.473138 |
| C9 | H27 | 1.087985 |
| C9 | H28 | 1.091953 |
| C9 | H29 | 1.092189 |
| C10 | H32 | 1.091728 |
| C10 | H30 | 1.092183 |
| C10 | H31 | 1.089636 |
| C11 | H33 | 1.086335 |
| C11 | C13 | 1.336003 |
| C13 | C15 | 1.498708 |
| C13 | C16 | 1.497838 |
| C14 | H34 | 1.088060 |
| C14 | H35 | 1.088001 |
| C15 | H36 | 1.090082 |
| C15 | H37 | 1.093301 |
| C15 | H38 | 1.093519 |
| C16 | H41 | 1.093339 |
| C16 | H40 | 1.088693 |
| C16 | H39 | 1.093214 |
| C17 | C18 | 1.333833 |
| C17 | C19 | 1.483232 |
| C17 | C23 | 1.483697 |
| C18 | C24 | 1.484941 |
| C18 | C20 | 1.483266 |
| C19 | H43 | 1.094724 |
| C19 | H42 | 1.092867 |
| C19 | C21 | 1.529694 |
| C20 | C22 | 1.529689 |
| C20 | H45 | 1.094791 |
| C20 | H44 | 1.092792 |
| C21 | H47 | 1.090889 |
| C21 | H46 | 1.093914 |
| C21 | C22 | 1.528095 |
| C22 | H48 | 1.093884 |
| C22 | H49 | 1.090897 |
Solvation input
| CPCM Dielectric | -0.03167184Eh |
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 | -1094.87933530 | Eh |
| Nuclear Repulsion | 2058.86084762 | Eh |
| Electronic Energy | -3153.74018293 | Eh |
| One Electron Energy | -5580.12000685 | Eh |
| Two Electron Energy | 2426.37982392 | Eh |
| Potential Energy | -2184.91663030 | Eh |
| Kinetic Energy | 1090.03729499 | Eh |
| Virial Ratio | 2.00444209 | |
| Dispersion correction | -0.022377937 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.92906 | 22.74580 | 0.81674 |
| y | -17.07955 | 15.50347 | -1.57608 |
| z | -3.72196 | 4.26813 | 0.54617 |
| μ [Debye] | 4.72076 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.8793353 | Eh |
| Final Single Point Energy | -1094.90171324 | |
| CPCM Dielectric | -0.03167184 | Eh |
| Nuclear Repulsion | 2058.86084762 | Eh |
| Dispersion correction | -0.022377937 | Eh |
Report data
This HTML file
