GENERAL INFO
| Title: | Tetramethrin_RS_CONF222_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/464497 |
| 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 | 1.337329 |
| O1 | C14 | 1.427162 |
| O2 | C12 | 1.208474 |
| O3 | C23 | 1.203360 |
| O4 | C24 | 1.203411 |
| N5 | C14 | 1.419722 |
| N5 | C24 | 1.390290 |
| N5 | C23 | 1.390879 |
| C6 | C8 | 1.514738 |
| C6 | C10 | 1.508617 |
| C6 | C7 | 1.497641 |
| C6 | C9 | 1.510557 |
| C7 | H25 | 1.084826 |
| C7 | C8 | 1.530244 |
| C7 | C11 | 1.478640 |
| C8 | H26 | 1.083842 |
| C8 | C12 | 1.473972 |
| C9 | H27 | 1.092155 |
| C9 | H29 | 1.092037 |
| C9 | H28 | 1.091023 |
| C10 | H30 | 1.091751 |
| C10 | H31 | 1.092038 |
| C10 | H32 | 1.085965 |
| C11 | H33 | 1.083816 |
| C11 | C13 | 1.337436 |
| C13 | C16 | 1.499045 |
| C13 | C15 | 1.498950 |
| C14 | H35 | 1.090044 |
| C14 | H34 | 1.089194 |
| C15 | H38 | 1.093621 |
| C15 | H37 | 1.093383 |
| C15 | H36 | 1.090085 |
| C16 | H40 | 1.092580 |
| C16 | H41 | 1.088148 |
| C16 | H39 | 1.093502 |
| C17 | C19 | 1.483125 |
| C17 | C23 | 1.483063 |
| C17 | C18 | 1.333836 |
| C18 | C20 | 1.483383 |
| C18 | C24 | 1.484716 |
| C19 | H43 | 1.094915 |
| C19 | C21 | 1.529989 |
| C19 | H42 | 1.092572 |
| C20 | H45 | 1.094953 |
| C20 | H44 | 1.092658 |
| C20 | C22 | 1.530131 |
| C21 | H46 | 1.093749 |
| C21 | H47 | 1.090927 |
| C21 | C22 | 1.528463 |
| C22 | H48 | 1.093823 |
| C22 | H49 | 1.090921 |
Solvation input
| CPCM Dielectric | -0.03010524Eh |
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 | -1094.87755004 | Eh |
| Nuclear Repulsion | 2044.03901650 | Eh |
| Electronic Energy | -3138.91656654 | Eh |
| One Electron Energy | -5550.38485453 | Eh |
| Two Electron Energy | 2411.46828799 | Eh |
| Potential Energy | -2184.90675913 | Eh |
| Kinetic Energy | 1090.02920909 | Eh |
| Virial Ratio | 2.00444790 | |
| Dispersion correction | -0.021888031 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.20844 | -19.55219 | -1.34375 |
| y | 12.39335 | -12.26657 | 0.12678 |
| z | -10.04737 | 8.38394 | -1.66342 |
| μ [Debye] | 5.44485 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87755004 | Eh |
| Final Single Point Energy | -1094.89943807 | |
| CPCM Dielectric | -0.03010524 | Eh |
| Nuclear Repulsion | 2044.0390165 | Eh |
| Dispersion correction | -0.021888031 | Eh |
Report data
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