GENERAL INFO
| Title: | Tetramethrin_RS_CONF296_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/414665 |
| 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 | 1.338651 |
| O1 | C14 | 1.426570 |
| O2 | C12 | 1.208402 |
| O3 | C23 | 1.203476 |
| O4 | C24 | 1.203549 |
| N5 | C14 | 1.419769 |
| N5 | C23 | 1.391133 |
| N5 | C24 | 1.391019 |
| C6 | C10 | 1.508898 |
| C6 | C9 | 1.510955 |
| C6 | C8 | 1.519912 |
| C6 | C7 | 1.492048 |
| C7 | C11 | 1.479260 |
| C7 | H25 | 1.085217 |
| C7 | C8 | 1.533110 |
| C8 | H26 | 1.083896 |
| C8 | C12 | 1.470571 |
| C9 | H27 | 1.091993 |
| C9 | H29 | 1.091960 |
| C9 | H28 | 1.090770 |
| C10 | H31 | 1.086158 |
| C10 | H32 | 1.091562 |
| C10 | H30 | 1.091840 |
| C11 | C13 | 1.337175 |
| C11 | H33 | 1.084329 |
| C13 | C15 | 1.499749 |
| C13 | C16 | 1.498062 |
| C14 | H34 | 1.090035 |
| C14 | H35 | 1.089403 |
| C15 | H37 | 1.093386 |
| C15 | H38 | 1.093473 |
| C15 | H36 | 1.090117 |
| C16 | H41 | 1.088653 |
| C16 | H40 | 1.093021 |
| C16 | H39 | 1.093679 |
| C17 | C23 | 1.483492 |
| C17 | C19 | 1.483511 |
| C17 | C18 | 1.333704 |
| C18 | C20 | 1.483773 |
| C18 | C24 | 1.484589 |
| C19 | H42 | 1.092578 |
| C19 | H43 | 1.094654 |
| C19 | C21 | 1.529547 |
| C20 | H44 | 1.092529 |
| C20 | H45 | 1.094727 |
| C20 | C22 | 1.530003 |
| C21 | H47 | 1.090570 |
| C21 | H46 | 1.093431 |
| C21 | C22 | 1.528025 |
| C22 | H49 | 1.090751 |
| C22 | H48 | 1.093706 |
Solvation input
| CPCM Dielectric | -0.03117736Eh |
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 | -1094.87873736 | Eh |
| Nuclear Repulsion | 2048.12529985 | Eh |
| Electronic Energy | -3143.00403721 | Eh |
| One Electron Energy | -5558.66079499 | Eh |
| Two Electron Energy | 2415.65675778 | Eh |
| Potential Energy | -2184.90441536 | Eh |
| Kinetic Energy | 1090.02567800 | Eh |
| Virial Ratio | 2.00445224 | |
| Dispersion correction | -0.021858214 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.84508 | -17.41720 | -1.57212 |
| y | 11.24998 | -10.59959 | 0.65038 |
| z | -3.40626 | 2.10102 | -1.30523 |
| μ [Debye] | 5.45048 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87873736 | Eh |
| Final Single Point Energy | -1094.90059557 | |
| CPCM Dielectric | -0.03117736 | Eh |
| Nuclear Repulsion | 2048.12529985 | Eh |
| Dispersion correction | -0.021858214 | Eh |
Report data
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