GENERAL INFO
| Title: | Tetramethrin_RR_CONF152_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/464229 |
| 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 | C14 | 1.421960 |
| O1 | C12 | 1.341248 |
| O2 | C12 | 1.205983 |
| O3 | C23 | 1.204170 |
| O4 | C24 | 1.203816 |
| N5 | C14 | 1.425694 |
| N5 | C23 | 1.388940 |
| N5 | C24 | 1.389287 |
| C6 | C8 | 1.524017 |
| C6 | C10 | 1.509045 |
| C6 | C7 | 1.496147 |
| C6 | C9 | 1.507978 |
| C7 | C8 | 1.510234 |
| C7 | H25 | 1.086765 |
| C7 | C11 | 1.485445 |
| C8 | H26 | 1.084759 |
| C8 | C12 | 1.473065 |
| C9 | H27 | 1.087829 |
| C9 | H28 | 1.092077 |
| C9 | H29 | 1.092317 |
| C10 | H30 | 1.091918 |
| C10 | H31 | 1.092627 |
| C10 | H32 | 1.089877 |
| C11 | H33 | 1.086364 |
| C11 | C13 | 1.335525 |
| C13 | C15 | 1.497968 |
| C13 | C16 | 1.497505 |
| C14 | H34 | 1.088469 |
| C14 | H35 | 1.088373 |
| C15 | H36 | 1.093325 |
| C15 | H37 | 1.093365 |
| C15 | H38 | 1.090115 |
| C16 | H40 | 1.088925 |
| C16 | H41 | 1.093482 |
| C16 | H39 | 1.093174 |
| C17 | C18 | 1.333911 |
| C17 | C19 | 1.483009 |
| C17 | C23 | 1.483321 |
| C18 | C24 | 1.485389 |
| C18 | C20 | 1.482878 |
| C19 | H43 | 1.094903 |
| C19 | H42 | 1.092817 |
| C19 | C21 | 1.530106 |
| C20 | C22 | 1.529637 |
| C20 | H45 | 1.095028 |
| C20 | H44 | 1.092776 |
| C21 | H47 | 1.091002 |
| C21 | C22 | 1.527692 |
| C21 | H46 | 1.094002 |
| C22 | H48 | 1.093939 |
| C22 | H49 | 1.091028 |
Solvation input
| CPCM Dielectric | -0.03095709Eh |
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 | -1094.87875405 | Eh |
| Nuclear Repulsion | 2052.31416103 | Eh |
| Electronic Energy | -3147.19291508 | Eh |
| One Electron Energy | -5566.97942251 | Eh |
| Two Electron Energy | 2419.78650743 | Eh |
| Potential Energy | -2184.91814470 | Eh |
| Kinetic Energy | 1090.03939064 | Eh |
| Virial Ratio | 2.00443962 | |
| Dispersion correction | -0.022587364 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.55479 | 23.39824 | 0.84345 |
| y | -16.14451 | 14.59718 | -1.54733 |
| z | -3.63374 | 4.13271 | 0.49897 |
| μ [Debye] | 4.65545 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87875405 | Eh |
| Final Single Point Energy | -1094.90134142 | |
| CPCM Dielectric | -0.03095709 | Eh |
| Nuclear Repulsion | 2052.31416103 | Eh |
| Dispersion correction | -0.022587364 | Eh |
Report data
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