GENERAL INFO
| Title: | Tetramethrin_RR_CONF16_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444096 |
| 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 | 1.338721 |
| O1 | C14 | 1.421032 |
| O2 | C12 | 1.205685 |
| O3 | C23 | 1.202704 |
| O4 | C24 | 1.204532 |
| N5 | C23 | 1.392394 |
| N5 | C24 | 1.389429 |
| N5 | C14 | 1.428342 |
| C6 | C7 | 1.505149 |
| C6 | C8 | 1.519027 |
| C6 | C10 | 1.508932 |
| C6 | C9 | 1.509517 |
| C7 | C8 | 1.507815 |
| C7 | C11 | 1.476179 |
| C7 | H25 | 1.084674 |
| C8 | C12 | 1.474998 |
| C8 | H26 | 1.085340 |
| C9 | H29 | 1.092777 |
| C9 | H28 | 1.091963 |
| C9 | H27 | 1.089070 |
| C10 | H31 | 1.091896 |
| C10 | H30 | 1.089221 |
| C10 | H32 | 1.092159 |
| C11 | C13 | 1.337379 |
| C11 | H33 | 1.086335 |
| C13 | C15 | 1.499721 |
| C13 | C16 | 1.498416 |
| C14 | H34 | 1.089935 |
| C14 | H35 | 1.087362 |
| C15 | H37 | 1.090124 |
| C15 | H36 | 1.093490 |
| C15 | H38 | 1.093500 |
| C16 | H39 | 1.092661 |
| C16 | H41 | 1.087722 |
| C16 | H40 | 1.093079 |
| C17 | C23 | 1.484962 |
| C17 | C19 | 1.483193 |
| C17 | C18 | 1.333362 |
| C18 | C24 | 1.483364 |
| C18 | C20 | 1.483104 |
| C19 | H42 | 1.094941 |
| C19 | H43 | 1.092631 |
| C19 | C21 | 1.529983 |
| C20 | H45 | 1.092629 |
| C20 | H44 | 1.095056 |
| C20 | C22 | 1.530090 |
| C21 | C22 | 1.528349 |
| C21 | H47 | 1.093883 |
| C21 | H46 | 1.090971 |
| C22 | H48 | 1.090946 |
| C22 | H49 | 1.093784 |
Solvation input
| CPCM Dielectric | -0.03313952Eh |
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 | -1094.87920550 | Eh |
| Nuclear Repulsion | 2133.30985022 | Eh |
| Electronic Energy | -3228.18905572 | Eh |
| One Electron Energy | -5729.06638545 | Eh |
| Two Electron Energy | 2500.87732973 | Eh |
| Potential Energy | -2184.91907879 | Eh |
| Kinetic Energy | 1090.03987329 | Eh |
| Virial Ratio | 2.00443959 | |
| Dispersion correction | -0.024556467 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.87982 | 18.23503 | 0.35521 |
| y | -17.73631 | 17.50864 | -0.22767 |
| z | -13.49959 | 12.00829 | -1.49130 |
| μ [Debye] | 3.93936 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.8792055 | Eh |
| Final Single Point Energy | -1094.90376197 | |
| CPCM Dielectric | -0.03313952 | Eh |
| Nuclear Repulsion | 2133.30985022 | Eh |
| Dispersion correction | -0.024556467 | Eh |
Report data
This HTML file
