GENERAL INFO
| Title: | Tetramethrin_RS_CONF68_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/464541 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C12 | 1.327959 |
| O1 | C14 | 1.425626 |
| O2 | C12 | 1.211287 |
| O3 | C23 | 1.204322 |
| O4 | C24 | 1.203752 |
| N5 | C14 | 1.420300 |
| N5 | C23 | 1.391045 |
| N5 | C24 | 1.391057 |
| C6 | C8 | 1.521911 |
| C6 | C9 | 1.511039 |
| C6 | C10 | 1.509006 |
| C6 | C7 | 1.489385 |
| C7 | H25 | 1.087798 |
| C7 | C11 | 1.485938 |
| C7 | C8 | 1.527463 |
| C8 | H26 | 1.084123 |
| C8 | C12 | 1.471883 |
| C9 | H29 | 1.090759 |
| C9 | H28 | 1.092002 |
| C9 | H27 | 1.092102 |
| C10 | H30 | 1.086282 |
| C10 | H31 | 1.091594 |
| C10 | H32 | 1.092262 |
| C11 | C13 | 1.334236 |
| C11 | H33 | 1.086760 |
| C13 | C15 | 1.497791 |
| C13 | C16 | 1.497167 |
| C14 | H35 | 1.089534 |
| C14 | H34 | 1.089769 |
| C15 | H36 | 1.093286 |
| C15 | H38 | 1.090375 |
| C15 | H37 | 1.091614 |
| C16 | H41 | 1.093455 |
| C16 | H39 | 1.088838 |
| C16 | H40 | 1.094106 |
| C17 | C19 | 1.483491 |
| C17 | C18 | 1.333837 |
| C17 | C23 | 1.484642 |
| C18 | C20 | 1.482687 |
| C18 | C24 | 1.483200 |
| C19 | H42 | 1.092706 |
| C19 | H43 | 1.094727 |
| C19 | C21 | 1.530334 |
| C20 | H45 | 1.094877 |
| C20 | H44 | 1.092734 |
| C20 | C22 | 1.529594 |
| C21 | C22 | 1.528250 |
| C21 | H46 | 1.093639 |
| C21 | H47 | 1.090824 |
| C22 | H49 | 1.090690 |
| C22 | H48 | 1.093566 |
Solvation input
| CPCM Dielectric | -0.03042985Eh |
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 | -1094.87517405 | Eh |
| Nuclear Repulsion | 2203.43585559 | Eh |
| Electronic Energy | -3298.31102964 | Eh |
| One Electron Energy | -5868.80258948 | Eh |
| Two Electron Energy | 2570.49155984 | Eh |
| Potential Energy | -2184.91855443 | Eh |
| Kinetic Energy | 1090.04338038 | Eh |
| Virial Ratio | 2.00443266 | |
| Dispersion correction | -0.027378329 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.88471 | -4.56104 | -1.67633 |
| y | 16.73299 | -15.13480 | 1.59819 |
| z | 9.63287 | -8.29146 | 1.34142 |
| μ [Debye] | 6.80315 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87517405 | Eh |
| Final Single Point Energy | -1094.90255238 | |
| CPCM Dielectric | -0.03042985 | Eh |
| Nuclear Repulsion | 2203.43585559 | Eh |
| Dispersion correction | -0.027378329 | Eh |
Report data
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