GENERAL INFO
| Title: | Tetramethrin_RS_CONF8_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/403677 |
| 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 | 1.343804 |
| O1 | C14 | 1.418358 |
| O2 | C12 | 1.205935 |
| O3 | C23 | 1.204945 |
| O4 | C24 | 1.202667 |
| N5 | C14 | 1.428762 |
| N5 | C23 | 1.389615 |
| N5 | C24 | 1.391905 |
| C6 | C10 | 1.508808 |
| C6 | C9 | 1.511508 |
| C6 | C8 | 1.515246 |
| C6 | C7 | 1.487893 |
| C7 | C11 | 1.480976 |
| C7 | H25 | 1.087453 |
| C7 | C8 | 1.538246 |
| C8 | C12 | 1.468032 |
| C8 | H26 | 1.083693 |
| C9 | H28 | 1.091914 |
| C9 | H29 | 1.090918 |
| C9 | H27 | 1.091873 |
| C10 | H30 | 1.091850 |
| C10 | H32 | 1.091666 |
| C10 | H31 | 1.085753 |
| C11 | H33 | 1.085236 |
| C11 | C13 | 1.335865 |
| C13 | C15 | 1.496056 |
| C13 | C16 | 1.503656 |
| C14 | H35 | 1.087434 |
| C14 | H34 | 1.089943 |
| C15 | H36 | 1.090045 |
| C15 | H37 | 1.093504 |
| C15 | H38 | 1.093660 |
| C16 | H39 | 1.092913 |
| C16 | H40 | 1.092214 |
| C16 | H41 | 1.090163 |
| C17 | C23 | 1.483549 |
| C17 | C18 | 1.333381 |
| C17 | C19 | 1.483250 |
| C18 | C24 | 1.484668 |
| C18 | C20 | 1.482435 |
| C19 | C21 | 1.529974 |
| C19 | H42 | 1.093187 |
| C19 | H43 | 1.094809 |
| C20 | H45 | 1.094862 |
| C20 | H44 | 1.092824 |
| C20 | C22 | 1.529380 |
| C21 | H46 | 1.094147 |
| C21 | C22 | 1.528411 |
| C21 | H47 | 1.090879 |
| C22 | H49 | 1.090758 |
| C22 | H48 | 1.093859 |
Solvation input
| CPCM Dielectric | -0.03360227Eh |
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 | -1094.87444925 | Eh |
| Nuclear Repulsion | 2233.00620526 | Eh |
| Electronic Energy | -3327.88065451 | Eh |
| One Electron Energy | -5928.67340836 | Eh |
| Two Electron Energy | 2600.79275385 | Eh |
| Potential Energy | -2184.92354242 | Eh |
| Kinetic Energy | 1090.04909316 | Eh |
| Virial Ratio | 2.00442673 | |
| Dispersion correction | -0.028264190 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.02843 | -7.60894 | -0.58051 |
| y | 20.69518 | -19.33215 | 1.36303 |
| z | 5.65134 | -6.16185 | -0.51051 |
| μ [Debye] | 3.98298 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87444925 | Eh |
| Final Single Point Energy | -1094.90271344 | |
| CPCM Dielectric | -0.03360227 | Eh |
| Nuclear Repulsion | 2233.00620526 | Eh |
| Dispersion correction | -0.028264190 | Eh |
Report data
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