GENERAL INFO
| Title: | Tetramethrin_RS_CONF265_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/464512 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C12 | 1.328773 |
| O1 | C14 | 1.426614 |
| O2 | C12 | 1.210358 |
| O3 | C23 | 1.204200 |
| O4 | C24 | 1.203282 |
| N5 | C14 | 1.420257 |
| N5 | C23 | 1.390450 |
| N5 | C24 | 1.391684 |
| C6 | C9 | 1.511516 |
| C6 | C10 | 1.509421 |
| C6 | C8 | 1.521563 |
| C6 | C7 | 1.494534 |
| C7 | C11 | 1.487373 |
| C7 | H25 | 1.088178 |
| C7 | C8 | 1.523261 |
| C8 | H26 | 1.083816 |
| C8 | C12 | 1.473332 |
| C9 | H28 | 1.092102 |
| C9 | H29 | 1.090931 |
| C9 | H27 | 1.092408 |
| C10 | H32 | 1.091689 |
| C10 | H31 | 1.091878 |
| C10 | H30 | 1.085887 |
| C11 | C13 | 1.335103 |
| C11 | H33 | 1.085487 |
| C13 | C15 | 1.499166 |
| C13 | C16 | 1.497216 |
| C14 | H35 | 1.089648 |
| C14 | H34 | 1.089680 |
| C15 | H36 | 1.093330 |
| C15 | H38 | 1.093808 |
| C15 | H37 | 1.089640 |
| C16 | H41 | 1.093569 |
| C16 | H39 | 1.093180 |
| C16 | H40 | 1.088426 |
| C17 | C19 | 1.482849 |
| C17 | C23 | 1.482084 |
| C17 | C18 | 1.333957 |
| C18 | C24 | 1.484346 |
| C18 | C20 | 1.483193 |
| C19 | H42 | 1.092874 |
| C19 | H43 | 1.094862 |
| C19 | C21 | 1.529672 |
| C20 | H44 | 1.092716 |
| C20 | H45 | 1.094870 |
| C20 | C22 | 1.530244 |
| C21 | H47 | 1.090900 |
| C21 | H46 | 1.094036 |
| C21 | C22 | 1.527994 |
| C22 | H49 | 1.090935 |
| C22 | H48 | 1.093885 |
Solvation input
| CPCM Dielectric | -0.03056003Eh |
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 | -1094.87438901 | Eh |
| Nuclear Repulsion | 2199.19066713 | Eh |
| Electronic Energy | -3294.06505614 | Eh |
| One Electron Energy | -5860.05500568 | Eh |
| Two Electron Energy | 2565.98994953 | Eh |
| Potential Energy | -2184.91613315 | Eh |
| Kinetic Energy | 1090.04174414 | Eh |
| Virial Ratio | 2.00443345 | |
| Dispersion correction | -0.027635775 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.38364 | -4.95900 | -1.57536 |
| y | 23.30544 | -21.13063 | 2.17481 |
| z | 11.28483 | -10.07497 | 1.20986 |
| μ [Debye] | 7.48658 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87438901 | Eh |
| Final Single Point Energy | -1094.90202479 | |
| CPCM Dielectric | -0.03056003 | Eh |
| Nuclear Repulsion | 2199.19066713 | Eh |
| Dispersion correction | -0.027635775 | Eh |
Report data
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