GENERAL INFO
| Title: | Tetramethrin_RS_CONF57_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/464534 |
| 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 | 1.341075 |
| O1 | C14 | 1.419584 |
| O2 | C12 | 1.205527 |
| O3 | C23 | 1.202839 |
| O4 | C24 | 1.204392 |
| N5 | C24 | 1.389734 |
| N5 | C14 | 1.429025 |
| N5 | C23 | 1.391626 |
| C6 | C10 | 1.510283 |
| C6 | C9 | 1.511837 |
| C6 | C8 | 1.504518 |
| C6 | C7 | 1.502498 |
| C7 | C11 | 1.473946 |
| C7 | H25 | 1.083727 |
| C7 | C8 | 1.537282 |
| C8 | H26 | 1.084489 |
| C8 | C12 | 1.473135 |
| C9 | H27 | 1.092054 |
| C9 | H28 | 1.090975 |
| C9 | H29 | 1.091807 |
| C10 | H32 | 1.091881 |
| C10 | H31 | 1.091372 |
| C10 | H30 | 1.085675 |
| C11 | C13 | 1.338455 |
| C11 | H33 | 1.084743 |
| C13 | C15 | 1.499745 |
| C13 | C16 | 1.498288 |
| C14 | H34 | 1.089949 |
| C14 | H35 | 1.087476 |
| C15 | H37 | 1.093530 |
| C15 | H36 | 1.090060 |
| C15 | H38 | 1.093473 |
| C16 | H40 | 1.093412 |
| C16 | H39 | 1.093021 |
| C16 | H41 | 1.088076 |
| C17 | C23 | 1.484877 |
| C17 | C19 | 1.483136 |
| C17 | C18 | 1.333283 |
| C18 | C24 | 1.483948 |
| C18 | C20 | 1.483026 |
| C19 | H43 | 1.094785 |
| C19 | H42 | 1.092521 |
| C19 | C21 | 1.529939 |
| C20 | C22 | 1.529999 |
| C20 | H44 | 1.092929 |
| C20 | H45 | 1.094673 |
| C21 | C22 | 1.528069 |
| C21 | H47 | 1.090940 |
| C21 | H46 | 1.093697 |
| C22 | H48 | 1.093799 |
| C22 | H49 | 1.090948 |
Solvation input
| CPCM Dielectric | -0.03329032Eh |
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 | -1094.87517394 | Eh |
| Nuclear Repulsion | 2216.19436911 | Eh |
| Electronic Energy | -3311.06954305 | Eh |
| One Electron Energy | -5895.01162924 | Eh |
| Two Electron Energy | 2583.94208619 | Eh |
| Potential Energy | -2184.91738721 | Eh |
| Kinetic Energy | 1090.04221327 | Eh |
| Virial Ratio | 2.00443374 | |
| Dispersion correction | -0.026975191 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.00699 | -8.53596 | -0.52897 |
| y | 24.53362 | -22.92987 | 1.60375 |
| z | 6.39449 | -6.83828 | -0.44378 |
| μ [Debye] | 4.43817 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87517394 | Eh |
| Final Single Point Energy | -1094.90214913 | |
| CPCM Dielectric | -0.03329032 | Eh |
| Nuclear Repulsion | 2216.19436911 | Eh |
| Dispersion correction | -0.026975191 | Eh |
Report data
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