GENERAL INFO
| Title: | Tetramethrin_RS_CONF213_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/407868 |
| 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 | 1.327883 |
| O1 | C14 | 1.424312 |
| O2 | C12 | 1.210218 |
| O3 | C23 | 1.204038 |
| O4 | C24 | 1.203617 |
| N5 | C14 | 1.420408 |
| N5 | C23 | 1.391457 |
| N5 | C24 | 1.390739 |
| C6 | C9 | 1.511173 |
| C6 | C10 | 1.510210 |
| C6 | C8 | 1.523432 |
| C6 | C7 | 1.494149 |
| C7 | H25 | 1.088695 |
| C7 | C11 | 1.486170 |
| C7 | C8 | 1.522736 |
| C8 | H26 | 1.083845 |
| C8 | C12 | 1.473416 |
| C9 | H28 | 1.092008 |
| C9 | H27 | 1.092380 |
| C9 | H29 | 1.090857 |
| C10 | H31 | 1.091173 |
| C10 | H30 | 1.092186 |
| C10 | H32 | 1.086271 |
| C11 | C13 | 1.334956 |
| C11 | H33 | 1.086154 |
| C13 | C16 | 1.497296 |
| C13 | C15 | 1.499827 |
| C14 | H35 | 1.089200 |
| C14 | H34 | 1.089760 |
| C15 | H36 | 1.093324 |
| C15 | H38 | 1.093630 |
| C15 | H37 | 1.090543 |
| C16 | H41 | 1.093533 |
| C16 | H39 | 1.093107 |
| C16 | H40 | 1.088279 |
| C17 | C18 | 1.333894 |
| C17 | C23 | 1.482802 |
| C17 | C19 | 1.482818 |
| C18 | C24 | 1.484337 |
| C18 | C20 | 1.482980 |
| C19 | H43 | 1.092629 |
| C19 | H42 | 1.095344 |
| C19 | C21 | 1.529424 |
| C20 | H45 | 1.092746 |
| C20 | H44 | 1.094829 |
| C20 | C22 | 1.530319 |
| C21 | H46 | 1.090905 |
| C21 | C22 | 1.527867 |
| C21 | H47 | 1.093835 |
| C22 | H49 | 1.094163 |
| C22 | H48 | 1.090874 |
Solvation input
| CPCM Dielectric | -0.03129889Eh |
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 | -1094.87327819 | Eh |
| Nuclear Repulsion | 2214.63898791 | Eh |
| Electronic Energy | -3309.51226610 | Eh |
| One Electron Energy | -5890.87362107 | Eh |
| Two Electron Energy | 2581.36135496 | Eh |
| Potential Energy | -2184.91685999 | Eh |
| Kinetic Energy | 1090.04358180 | Eh |
| Virial Ratio | 2.00443074 | |
| Dispersion correction | -0.028552054 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.27270 | -4.84474 | -1.57205 |
| y | 22.07041 | -19.96502 | 2.10538 |
| z | 12.28194 | -11.07325 | 1.20869 |
| μ [Debye] | 7.35142 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87327819 | Eh |
| Final Single Point Energy | -1094.90183025 | |
| CPCM Dielectric | -0.03129889 | Eh |
| Nuclear Repulsion | 2214.63898791 | Eh |
| Dispersion correction | -0.028552054 | Eh |
Report data
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