GENERAL INFO
| Title: | Tetramethrin_RR_CONF61_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/406837 |
| 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 | C14 | 1.420549 |
| O1 | C12 | 1.344548 |
| O2 | C12 | 1.205942 |
| O3 | C23 | 1.203883 |
| O4 | C24 | 1.204474 |
| N5 | C24 | 1.389839 |
| N5 | C14 | 1.426788 |
| N5 | C23 | 1.391136 |
| C6 | C8 | 1.522800 |
| C6 | C10 | 1.510223 |
| C6 | C9 | 1.508680 |
| C6 | C7 | 1.488155 |
| C7 | H25 | 1.088058 |
| C7 | C11 | 1.486340 |
| C7 | C8 | 1.519736 |
| C8 | H26 | 1.084101 |
| C8 | C12 | 1.470984 |
| C9 | H27 | 1.092366 |
| C9 | H28 | 1.087579 |
| C9 | H29 | 1.092325 |
| C10 | H32 | 1.091696 |
| C10 | H30 | 1.092077 |
| C10 | H31 | 1.090081 |
| C11 | C13 | 1.335422 |
| C11 | H33 | 1.087085 |
| C13 | C15 | 1.498139 |
| C13 | C16 | 1.498396 |
| C14 | H35 | 1.087839 |
| C14 | H34 | 1.087844 |
| C15 | H38 | 1.090112 |
| C15 | H37 | 1.093439 |
| C15 | H36 | 1.093238 |
| C16 | H40 | 1.092963 |
| C16 | H41 | 1.088217 |
| C16 | H39 | 1.094372 |
| C17 | C19 | 1.483510 |
| C17 | C23 | 1.484939 |
| C17 | C18 | 1.334063 |
| C18 | C20 | 1.483486 |
| C18 | C24 | 1.482976 |
| C19 | H42 | 1.092933 |
| C19 | H43 | 1.095161 |
| C19 | C21 | 1.529977 |
| C20 | C22 | 1.530198 |
| C20 | H45 | 1.095201 |
| C20 | H44 | 1.093287 |
| C21 | C22 | 1.529080 |
| C21 | H47 | 1.090960 |
| C21 | H46 | 1.094366 |
| C22 | H48 | 1.094195 |
| C22 | H49 | 1.091008 |
Solvation input
| CPCM Dielectric | -0.03105633Eh |
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 | -1094.87816592 | Eh |
| Nuclear Repulsion | 2122.03545278 | Eh |
| Electronic Energy | -3216.91361870 | Eh |
| One Electron Energy | -5706.36617739 | Eh |
| Two Electron Energy | 2489.45255869 | Eh |
| Potential Energy | -2184.90277430 | Eh |
| Kinetic Energy | 1090.02460838 | Eh |
| Virial Ratio | 2.00445270 | |
| Dispersion correction | -0.024296601 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.46942 | 15.53612 | 1.06670 |
| y | -17.53567 | 15.97053 | -1.56515 |
| z | 5.29427 | -4.24577 | 1.04849 |
| μ [Debye] | 5.50279 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87816592 | Eh |
| Final Single Point Energy | -1094.90246252 | |
| CPCM Dielectric | -0.03105633 | Eh |
| Nuclear Repulsion | 2122.03545278 | Eh |
| Dispersion correction | -0.024296601 | Eh |
Report data
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