GENERAL INFO
| Title: | Tetramethrin_RR_CONF225_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/408106 |
| 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 | 1.421717 |
| O1 | C12 | 1.337680 |
| O2 | C12 | 1.206169 |
| O3 | C23 | 1.202631 |
| O4 | C24 | 1.204330 |
| N5 | C23 | 1.392327 |
| N5 | C14 | 1.427346 |
| N5 | C24 | 1.391048 |
| C6 | C8 | 1.518967 |
| C6 | C10 | 1.508663 |
| C6 | C7 | 1.504380 |
| C6 | C9 | 1.509776 |
| C7 | C8 | 1.509785 |
| C7 | C11 | 1.477847 |
| C7 | H25 | 1.083955 |
| C8 | C12 | 1.476398 |
| C8 | H26 | 1.085359 |
| C9 | H29 | 1.091875 |
| C9 | H27 | 1.092460 |
| C9 | H28 | 1.088186 |
| C10 | H31 | 1.089356 |
| C10 | H32 | 1.091930 |
| C10 | H30 | 1.092066 |
| C11 | H33 | 1.086511 |
| C11 | C13 | 1.336872 |
| C13 | C15 | 1.499371 |
| C13 | C16 | 1.499319 |
| C14 | H34 | 1.087152 |
| C14 | H35 | 1.088456 |
| C15 | H38 | 1.090031 |
| C15 | H37 | 1.093606 |
| C15 | H36 | 1.093367 |
| C16 | H40 | 1.094100 |
| C16 | H39 | 1.088712 |
| C16 | H41 | 1.092739 |
| C17 | C19 | 1.483086 |
| C17 | C23 | 1.485850 |
| C17 | C18 | 1.333398 |
| C18 | C20 | 1.483465 |
| C18 | C24 | 1.481982 |
| C19 | C21 | 1.530293 |
| C19 | H43 | 1.092573 |
| C19 | H42 | 1.094846 |
| C20 | H44 | 1.094827 |
| C20 | C22 | 1.529892 |
| C20 | H45 | 1.092613 |
| C21 | H46 | 1.090901 |
| C21 | C22 | 1.528186 |
| C21 | H47 | 1.093847 |
| C22 | H48 | 1.090898 |
| C22 | H49 | 1.093763 |
Solvation input
| CPCM Dielectric | -0.03481363Eh |
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 | -1094.87826410 | Eh |
| Nuclear Repulsion | 2123.68850843 | Eh |
| Electronic Energy | -3218.56677252 | Eh |
| One Electron Energy | -5709.48148255 | Eh |
| Two Electron Energy | 2490.91471003 | Eh |
| Potential Energy | -2184.90908771 | Eh |
| Kinetic Energy | 1090.03082361 | Eh |
| Virial Ratio | 2.00444707 | |
| Dispersion correction | -0.024481246 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.14039 | 16.93590 | 0.79552 |
| y | -16.87030 | 15.11381 | -1.75650 |
| z | -11.10523 | 10.42624 | -0.67899 |
| μ [Debye] | 5.19619 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.8782641 | Eh |
| Final Single Point Energy | -1094.90274534 | |
| CPCM Dielectric | -0.03481363 | Eh |
| Nuclear Repulsion | 2123.68850843 | Eh |
| Dispersion correction | -0.024481246 | Eh |
Report data
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