GENERAL INFO
| Title: | Tetramethrin_RS_CONF258_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/414671 |
| 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 | 1.336843 |
| O1 | C14 | 1.426838 |
| O2 | C12 | 1.208574 |
| O3 | C23 | 1.203527 |
| O4 | C24 | 1.203456 |
| N5 | C14 | 1.419611 |
| N5 | C23 | 1.390730 |
| N5 | C24 | 1.391094 |
| C6 | C10 | 1.508792 |
| C6 | C9 | 1.510894 |
| C6 | C8 | 1.516316 |
| C6 | C7 | 1.496519 |
| C7 | C11 | 1.474041 |
| C7 | H25 | 1.084082 |
| C7 | C8 | 1.534318 |
| C8 | H26 | 1.083705 |
| C8 | C12 | 1.472157 |
| C9 | H28 | 1.092093 |
| C9 | H27 | 1.092079 |
| C9 | H29 | 1.090938 |
| C10 | H30 | 1.085758 |
| C10 | H31 | 1.091762 |
| C10 | H32 | 1.091903 |
| C11 | C13 | 1.338802 |
| C11 | H33 | 1.083028 |
| C13 | C15 | 1.500302 |
| C13 | C16 | 1.498109 |
| C14 | H34 | 1.089741 |
| C14 | H35 | 1.089962 |
| C15 | H38 | 1.093497 |
| C15 | H36 | 1.093510 |
| C15 | H37 | 1.090081 |
| C16 | H39 | 1.093343 |
| C16 | H40 | 1.088103 |
| C16 | H41 | 1.093108 |
| C17 | C23 | 1.483845 |
| C17 | C19 | 1.482971 |
| C17 | C18 | 1.334080 |
| C18 | C20 | 1.483541 |
| C18 | C24 | 1.483759 |
| C19 | H42 | 1.094992 |
| C19 | H43 | 1.092667 |
| C19 | C21 | 1.530024 |
| C20 | H45 | 1.092612 |
| C20 | H44 | 1.094881 |
| C20 | C22 | 1.529949 |
| C21 | H46 | 1.090953 |
| C21 | H47 | 1.093789 |
| C21 | C22 | 1.528402 |
| C22 | H49 | 1.093784 |
| C22 | H48 | 1.090917 |
Solvation input
| CPCM Dielectric | -0.03030112Eh |
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 | -1094.87878125 | Eh |
| Nuclear Repulsion | 2040.63750307 | Eh |
| Electronic Energy | -3135.51628432 | Eh |
| One Electron Energy | -5543.56595459 | Eh |
| Two Electron Energy | 2408.04967027 | Eh |
| Potential Energy | -2184.90798020 | Eh |
| Kinetic Energy | 1090.02919895 | Eh |
| Virial Ratio | 2.00444904 | |
| Dispersion correction | -0.021620981 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.02142 | -18.55166 | -1.53024 |
| y | 15.02729 | -14.03913 | 0.98816 |
| z | -2.51969 | 1.31557 | -1.20412 |
| μ [Debye] | 5.55022 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87878125 | Eh |
| Final Single Point Energy | -1094.90040223 | |
| CPCM Dielectric | -0.03030112 | Eh |
| Nuclear Repulsion | 2040.63750307 | Eh |
| Dispersion correction | -0.021620981 | Eh |
Report data
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