GENERAL INFO
| Title: | Tetramethrin_RS_CONF27_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/414666 |
| 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 | 1.420506 |
| O1 | C12 | 1.336317 |
| O2 | C12 | 1.208048 |
| O3 | C23 | 1.203744 |
| O4 | C24 | 1.204035 |
| N5 | C23 | 1.391154 |
| N5 | C24 | 1.390927 |
| N5 | C14 | 1.425906 |
| C6 | C10 | 1.509168 |
| C6 | C8 | 1.519004 |
| C6 | C7 | 1.490615 |
| C6 | C9 | 1.511585 |
| C7 | C11 | 1.481487 |
| C7 | H25 | 1.086074 |
| C7 | C8 | 1.534318 |
| C8 | H26 | 1.083817 |
| C8 | C12 | 1.470521 |
| C9 | H28 | 1.092043 |
| C9 | H27 | 1.090812 |
| C9 | H29 | 1.091968 |
| C10 | H30 | 1.085854 |
| C10 | H32 | 1.091961 |
| C10 | H31 | 1.091702 |
| C11 | C13 | 1.336395 |
| C11 | H33 | 1.085137 |
| C13 | C16 | 1.497887 |
| C13 | C15 | 1.498669 |
| C14 | H34 | 1.087548 |
| C14 | H35 | 1.087577 |
| C15 | H36 | 1.090305 |
| C15 | H37 | 1.093993 |
| C15 | H38 | 1.092753 |
| C16 | H40 | 1.088626 |
| C16 | H39 | 1.092639 |
| C16 | H41 | 1.094106 |
| C17 | C19 | 1.482663 |
| C17 | C18 | 1.333379 |
| C17 | C23 | 1.482960 |
| C18 | C24 | 1.484226 |
| C18 | C20 | 1.483050 |
| C19 | H42 | 1.095346 |
| C19 | C21 | 1.529285 |
| C19 | H43 | 1.092588 |
| C20 | H45 | 1.092960 |
| C20 | H44 | 1.094933 |
| C20 | C22 | 1.529935 |
| C21 | C22 | 1.528016 |
| C21 | H46 | 1.090958 |
| C21 | H47 | 1.093839 |
| C22 | H49 | 1.094070 |
| C22 | H48 | 1.091018 |
Solvation input
| CPCM Dielectric | -0.03427422Eh |
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 | -1094.87325387 | Eh |
| Nuclear Repulsion | 2232.37905824 | Eh |
| Electronic Energy | -3327.25231211 | Eh |
| One Electron Energy | -5926.74068572 | Eh |
| Two Electron Energy | 2599.48837361 | Eh |
| Potential Energy | -2184.91885411 | Eh |
| Kinetic Energy | 1090.04560024 | Eh |
| Virial Ratio | 2.00442885 | |
| Dispersion correction | -0.028892632 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.43349 | -4.72278 | -1.28928 |
| y | 19.26423 | -17.67095 | 1.59328 |
| z | 8.33640 | -7.13344 | 1.20296 |
| μ [Debye] | 6.04068 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87325387 | Eh |
| Final Single Point Energy | -1094.9021465 | |
| CPCM Dielectric | -0.03427422 | Eh |
| Nuclear Repulsion | 2232.37905824 | Eh |
| Dispersion correction | -0.028892632 | Eh |
Report data
This HTML file
