GENERAL INFO
| Title: | Tetramethrin_RS_CONF40_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/403697 |
| 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 | 1.421002 |
| O1 | C12 | 1.344809 |
| O2 | C12 | 1.205951 |
| O3 | C23 | 1.203732 |
| O4 | C24 | 1.204365 |
| N5 | C14 | 1.424709 |
| N5 | C24 | 1.389008 |
| N5 | C23 | 1.390050 |
| C6 | C9 | 1.511322 |
| C6 | C8 | 1.520186 |
| C6 | C10 | 1.507999 |
| C6 | C7 | 1.487755 |
| C7 | C11 | 1.483407 |
| C7 | H25 | 1.086650 |
| C7 | C8 | 1.533496 |
| C8 | H26 | 1.083681 |
| C8 | C12 | 1.469698 |
| C9 | H27 | 1.092025 |
| C9 | H28 | 1.091887 |
| C9 | H29 | 1.090896 |
| C10 | H32 | 1.091733 |
| C10 | H31 | 1.086350 |
| C10 | H30 | 1.092044 |
| C11 | H33 | 1.085760 |
| C11 | C13 | 1.335585 |
| C13 | C15 | 1.498205 |
| C13 | C16 | 1.497228 |
| C14 | H34 | 1.088094 |
| C14 | H35 | 1.088481 |
| C15 | H37 | 1.093462 |
| C15 | H36 | 1.090099 |
| C15 | H38 | 1.093377 |
| C16 | H40 | 1.093059 |
| C16 | H41 | 1.088692 |
| C16 | H39 | 1.093218 |
| C17 | C18 | 1.333890 |
| C17 | C23 | 1.485161 |
| C17 | C19 | 1.483175 |
| C18 | C20 | 1.483038 |
| C18 | C24 | 1.483376 |
| C19 | H42 | 1.092660 |
| C19 | H43 | 1.094876 |
| C19 | C21 | 1.529994 |
| C20 | H45 | 1.094941 |
| C20 | H44 | 1.092626 |
| C20 | C22 | 1.530138 |
| C21 | C22 | 1.528351 |
| C21 | H46 | 1.093800 |
| C21 | H47 | 1.090929 |
| C22 | H49 | 1.090972 |
| C22 | H48 | 1.093804 |
Solvation input
| CPCM Dielectric | -0.03176296Eh |
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 | -1094.87669151 | Eh |
| Nuclear Repulsion | 2114.70358203 | Eh |
| Electronic Energy | -3209.58027355 | Eh |
| One Electron Energy | -5692.21555353 | Eh |
| Two Electron Energy | 2482.63527998 | Eh |
| Potential Energy | -2184.91322736 | Eh |
| Kinetic Energy | 1090.03653584 | Eh |
| Virial Ratio | 2.00444036 | |
| Dispersion correction | -0.023689209 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.83330 | -11.31512 | -1.48182 |
| y | 16.91368 | -15.78463 | 1.12906 |
| z | 2.90117 | -3.92326 | -1.02209 |
| μ [Debye] | 5.40109 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87669151 | Eh |
| Final Single Point Energy | -1094.90038072 | |
| CPCM Dielectric | -0.03176296 | Eh |
| Nuclear Repulsion | 2114.70358203 | Eh |
| Dispersion correction | -0.023689209 | Eh |
Report data
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