GENERAL INFO
| Title: | Tetramethrin_RR_CONF84_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/408071 |
| 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 | 1.340186 |
| O1 | C14 | 1.419967 |
| O2 | C12 | 1.206292 |
| O3 | C23 | 1.202844 |
| O4 | C24 | 1.204470 |
| N5 | C24 | 1.388919 |
| N5 | C14 | 1.427729 |
| N5 | C23 | 1.391698 |
| C6 | C7 | 1.497389 |
| C6 | C9 | 1.508381 |
| C6 | C10 | 1.509161 |
| C6 | C8 | 1.521524 |
| C7 | C8 | 1.513781 |
| C7 | H25 | 1.085970 |
| C7 | C11 | 1.482118 |
| C8 | C12 | 1.472262 |
| C8 | H26 | 1.084736 |
| C9 | H27 | 1.092224 |
| C9 | H28 | 1.087471 |
| C9 | H29 | 1.092100 |
| C10 | H31 | 1.092193 |
| C10 | H30 | 1.091882 |
| C10 | H32 | 1.089768 |
| C11 | H33 | 1.086520 |
| C11 | C13 | 1.336026 |
| C13 | C16 | 1.498084 |
| C13 | C15 | 1.498642 |
| C14 | H35 | 1.089996 |
| C14 | H34 | 1.087603 |
| C15 | H37 | 1.093427 |
| C15 | H38 | 1.090124 |
| C15 | H36 | 1.093384 |
| C16 | H40 | 1.088723 |
| C16 | H39 | 1.093361 |
| C16 | H41 | 1.093326 |
| C17 | C23 | 1.484740 |
| C17 | C19 | 1.482690 |
| C17 | C18 | 1.333140 |
| C18 | C20 | 1.483140 |
| C18 | C24 | 1.483770 |
| C19 | C21 | 1.529721 |
| C19 | H42 | 1.092750 |
| C19 | H43 | 1.095010 |
| C20 | H44 | 1.092692 |
| C20 | H45 | 1.095021 |
| C20 | C22 | 1.529926 |
| C21 | H47 | 1.090954 |
| C21 | C22 | 1.528121 |
| C21 | H46 | 1.093933 |
| C22 | H49 | 1.090981 |
| C22 | H48 | 1.093881 |
Solvation input
| CPCM Dielectric | -0.03250161Eh |
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 | -1094.87933071 | Eh |
| Nuclear Repulsion | 2095.35794093 | Eh |
| Electronic Energy | -3190.23727164 | Eh |
| One Electron Energy | -5653.40183240 | Eh |
| Two Electron Energy | 2463.16456075 | Eh |
| Potential Energy | -2184.92307154 | Eh |
| Kinetic Energy | 1090.04374083 | Eh |
| Virial Ratio | 2.00443614 | |
| Dispersion correction | -0.022935774 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.33122 | 21.55463 | 0.22341 |
| y | -17.31271 | 16.11033 | -1.20238 |
| z | -9.16090 | 9.26674 | 0.10584 |
| μ [Debye] | 3.12013 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87933071 | Eh |
| Final Single Point Energy | -1094.90226649 | |
| CPCM Dielectric | -0.03250161 | Eh |
| Nuclear Repulsion | 2095.35794093 | Eh |
| Dispersion correction | -0.022935774 | Eh |
Report data
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