GENERAL INFO
| Title: | Tetramethrin_RS_CONF207_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/443835 |
| 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 | 1.420211 |
| O1 | C12 | 1.346133 |
| O2 | C12 | 1.205148 |
| O3 | C23 | 1.204269 |
| O4 | C24 | 1.203819 |
| N5 | C24 | 1.391448 |
| N5 | C14 | 1.427111 |
| N5 | C23 | 1.390968 |
| C6 | C10 | 1.508037 |
| C6 | C9 | 1.511024 |
| C6 | C8 | 1.517464 |
| C6 | C7 | 1.493460 |
| C7 | C11 | 1.487055 |
| C7 | H25 | 1.087763 |
| C7 | C8 | 1.525877 |
| C8 | H26 | 1.083543 |
| C8 | C12 | 1.471917 |
| C9 | H29 | 1.092215 |
| C9 | H27 | 1.092001 |
| C9 | H28 | 1.090961 |
| C10 | H32 | 1.091939 |
| C10 | H30 | 1.085608 |
| C10 | H31 | 1.091963 |
| C11 | C13 | 1.335184 |
| C11 | H33 | 1.086000 |
| C13 | C15 | 1.498852 |
| C13 | C16 | 1.497447 |
| C14 | H34 | 1.087764 |
| C14 | H35 | 1.087541 |
| C15 | H37 | 1.090236 |
| C15 | H36 | 1.093498 |
| C15 | H38 | 1.093345 |
| C16 | H39 | 1.093774 |
| C16 | H41 | 1.088834 |
| C16 | H40 | 1.093224 |
| C17 | C19 | 1.483059 |
| C17 | C23 | 1.483491 |
| C17 | C18 | 1.333724 |
| C18 | C24 | 1.483812 |
| C18 | C20 | 1.483400 |
| C19 | H42 | 1.094871 |
| C19 | C21 | 1.530030 |
| C19 | H43 | 1.092832 |
| C20 | H44 | 1.094882 |
| C20 | H45 | 1.092759 |
| C20 | C22 | 1.530022 |
| C21 | H47 | 1.093897 |
| C21 | H46 | 1.090907 |
| C21 | C22 | 1.528130 |
| C22 | H49 | 1.093972 |
| C22 | H48 | 1.090914 |
Solvation input
| CPCM Dielectric | -0.03226238Eh |
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 | -1094.87545758 | Eh |
| Nuclear Repulsion | 2108.93156119 | Eh |
| Electronic Energy | -3203.80701877 | Eh |
| One Electron Energy | -5680.63091220 | Eh |
| Two Electron Energy | 2476.82389343 | Eh |
| Potential Energy | -2184.90719345 | Eh |
| Kinetic Energy | 1090.03173587 | Eh |
| Virial Ratio | 2.00444365 | |
| Dispersion correction | -0.024102316 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.08340 | -16.21381 | -1.13041 |
| y | 20.06444 | -19.44835 | 0.61609 |
| z | -8.34846 | 6.90458 | -1.44388 |
| μ [Debye] | 4.91705 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87545758 | Eh |
| Final Single Point Energy | -1094.89955989 | |
| CPCM Dielectric | -0.03226238 | Eh |
| Nuclear Repulsion | 2108.93156119 | Eh |
| Dispersion correction | -0.024102316 | Eh |
Report data
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