GENERAL INFO
| Title: | Tetramethrin_RS_CONF297_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/403705 |
| 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 | 1.347169 |
| O1 | C14 | 1.417166 |
| O2 | C12 | 1.204580 |
| O3 | C23 | 1.202969 |
| O4 | C24 | 1.204159 |
| N5 | C23 | 1.392008 |
| N5 | C24 | 1.390809 |
| N5 | C14 | 1.428885 |
| C6 | C10 | 1.508520 |
| C6 | C8 | 1.518100 |
| C6 | C9 | 1.511255 |
| C6 | C7 | 1.487862 |
| C7 | C8 | 1.531021 |
| C7 | H25 | 1.087358 |
| C7 | C11 | 1.485036 |
| C8 | C12 | 1.469637 |
| C8 | H26 | 1.083641 |
| C9 | H28 | 1.092076 |
| C9 | H27 | 1.090929 |
| C9 | H29 | 1.091936 |
| C10 | H31 | 1.092088 |
| C10 | H32 | 1.086169 |
| C10 | H30 | 1.091769 |
| C11 | H33 | 1.086458 |
| C11 | C13 | 1.335030 |
| C13 | C15 | 1.497732 |
| C13 | C16 | 1.498020 |
| C14 | H34 | 1.087279 |
| C14 | H35 | 1.088651 |
| C15 | H37 | 1.090006 |
| C15 | H38 | 1.093308 |
| C15 | H36 | 1.093337 |
| C16 | H39 | 1.092837 |
| C16 | H41 | 1.094044 |
| C16 | H40 | 1.088692 |
| C17 | C19 | 1.483170 |
| C17 | C23 | 1.485373 |
| C17 | C18 | 1.333190 |
| C18 | C24 | 1.482884 |
| C18 | C20 | 1.483283 |
| C19 | H42 | 1.092737 |
| C19 | C21 | 1.530237 |
| C19 | H43 | 1.094734 |
| C20 | H44 | 1.092821 |
| C20 | H45 | 1.094720 |
| C20 | C22 | 1.530094 |
| C21 | H46 | 1.093761 |
| C21 | H47 | 1.090981 |
| C21 | C22 | 1.528338 |
| C22 | H48 | 1.093773 |
| C22 | H49 | 1.090958 |
Solvation input
| CPCM Dielectric | -0.03483936Eh |
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 | -1094.87656772 | Eh |
| Nuclear Repulsion | 2116.93896648 | Eh |
| Electronic Energy | -3211.81553420 | Eh |
| One Electron Energy | -5696.77720167 | Eh |
| Two Electron Energy | 2484.96166747 | Eh |
| Potential Energy | -2184.91587452 | Eh |
| Kinetic Energy | 1090.03930680 | Eh |
| Virial Ratio | 2.00443769 | |
| Dispersion correction | -0.023864359 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.62223 | -14.38508 | -0.76286 |
| y | 7.02431 | -7.78603 | -0.76172 |
| z | 7.89934 | -6.99440 | 0.90493 |
| μ [Debye] | 3.57759 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87656772 | Eh |
| Final Single Point Energy | -1094.90043208 | |
| CPCM Dielectric | -0.03483936 | Eh |
| Nuclear Repulsion | 2116.93896648 | Eh |
| Dispersion correction | -0.023864359 | Eh |
Report data
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