GENERAL INFO
| Title: | Tetramethrin_RR_CONF169_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/403983 |
| 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 | 1.426511 |
| O1 | C12 | 1.334626 |
| O2 | C12 | 1.208574 |
| O3 | C23 | 1.203575 |
| O4 | C24 | 1.203481 |
| N5 | C14 | 1.419607 |
| N5 | C23 | 1.391367 |
| N5 | C24 | 1.390474 |
| C6 | C10 | 1.510602 |
| C6 | C9 | 1.509050 |
| C6 | C8 | 1.517624 |
| C6 | C7 | 1.497379 |
| C7 | H25 | 1.084673 |
| C7 | C8 | 1.521753 |
| C7 | C11 | 1.475625 |
| C8 | H26 | 1.084387 |
| C8 | C12 | 1.472096 |
| C9 | H29 | 1.091892 |
| C9 | H27 | 1.092041 |
| C9 | H28 | 1.087415 |
| C10 | H32 | 1.092072 |
| C10 | H31 | 1.091802 |
| C10 | H30 | 1.089168 |
| C11 | C13 | 1.337299 |
| C11 | H33 | 1.086194 |
| C13 | C15 | 1.499659 |
| C13 | C16 | 1.498035 |
| C14 | H35 | 1.089204 |
| C14 | H34 | 1.089818 |
| C15 | H37 | 1.093407 |
| C15 | H36 | 1.093418 |
| C15 | H38 | 1.090148 |
| C16 | H40 | 1.093238 |
| C16 | H39 | 1.093077 |
| C16 | H41 | 1.088073 |
| C17 | C19 | 1.483098 |
| C17 | C23 | 1.482880 |
| C17 | C18 | 1.333934 |
| C18 | C24 | 1.483723 |
| C18 | C20 | 1.482614 |
| C19 | C21 | 1.529695 |
| C19 | H43 | 1.092632 |
| C19 | H42 | 1.094904 |
| C20 | H45 | 1.092663 |
| C20 | C22 | 1.530185 |
| C20 | H44 | 1.094928 |
| C21 | C22 | 1.528035 |
| C21 | H47 | 1.093840 |
| C21 | H46 | 1.090884 |
| C22 | H49 | 1.093778 |
| C22 | H48 | 1.090824 |
Solvation input
| CPCM Dielectric | -0.03068256Eh |
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 | -1094.88129057 | Eh |
| Nuclear Repulsion | 2036.09003842 | Eh |
| Electronic Energy | -3130.97132899 | Eh |
| One Electron Energy | -5534.26208235 | Eh |
| Two Electron Energy | 2403.29075336 | Eh |
| Potential Energy | -2184.92772064 | Eh |
| Kinetic Energy | 1090.04643007 | Eh |
| Virial Ratio | 2.00443546 | |
| Dispersion correction | -0.021472486 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.81486 | 21.98948 | 1.17462 |
| y | -15.53818 | 13.87706 | -1.66113 |
| z | 0.17465 | 0.41821 | 0.59286 |
| μ [Debye] | 5.38630 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.88129057 | Eh |
| Final Single Point Energy | -1094.90276306 | |
| CPCM Dielectric | -0.03068256 | Eh |
| Nuclear Repulsion | 2036.09003842 | Eh |
| Dispersion correction | -0.021472486 | Eh |
Report data
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