GENERAL INFO
| Title: | Tetramethrin_RS_CONF106_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/464477 |
| 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 | 1.327946 |
| O1 | C14 | 1.426207 |
| O2 | C12 | 1.211402 |
| O3 | C23 | 1.203976 |
| O4 | C24 | 1.203570 |
| N5 | C14 | 1.419903 |
| N5 | C23 | 1.390124 |
| N5 | C24 | 1.391495 |
| C6 | C8 | 1.521152 |
| C6 | C10 | 1.509336 |
| C6 | C9 | 1.511028 |
| C6 | C7 | 1.489488 |
| C7 | H25 | 1.087778 |
| C7 | C11 | 1.485928 |
| C7 | C8 | 1.527609 |
| C8 | H26 | 1.083985 |
| C8 | C12 | 1.471670 |
| C9 | H27 | 1.090851 |
| C9 | H29 | 1.091976 |
| C9 | H28 | 1.092164 |
| C10 | H30 | 1.092316 |
| C10 | H31 | 1.086302 |
| C10 | H32 | 1.091708 |
| C11 | C13 | 1.334849 |
| C11 | H33 | 1.086762 |
| C13 | C15 | 1.497513 |
| C13 | C16 | 1.496876 |
| C14 | H35 | 1.089724 |
| C14 | H34 | 1.089620 |
| C15 | H36 | 1.093661 |
| C15 | H38 | 1.090373 |
| C15 | H37 | 1.092494 |
| C16 | H40 | 1.093745 |
| C16 | H41 | 1.088850 |
| C16 | H39 | 1.093451 |
| C17 | C19 | 1.482916 |
| C17 | C18 | 1.333822 |
| C17 | C23 | 1.483965 |
| C18 | C20 | 1.482673 |
| C18 | C24 | 1.483209 |
| C19 | C21 | 1.530440 |
| C19 | H42 | 1.092810 |
| C19 | H43 | 1.094802 |
| C20 | C22 | 1.529625 |
| C20 | H45 | 1.094915 |
| C20 | H44 | 1.092653 |
| C21 | C22 | 1.528259 |
| C21 | H46 | 1.093697 |
| C21 | H47 | 1.090908 |
| C22 | H49 | 1.090898 |
| C22 | H48 | 1.093708 |
Solvation input
| CPCM Dielectric | -0.03073960Eh |
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 | -1094.87509984 | Eh |
| Nuclear Repulsion | 2188.63158968 | Eh |
| Electronic Energy | -3283.50668951 | Eh |
| One Electron Energy | -5839.29123171 | Eh |
| Two Electron Energy | 2555.78454220 | Eh |
| Potential Energy | -2184.92047319 | Eh |
| Kinetic Energy | 1090.04537335 | Eh |
| Virial Ratio | 2.00443076 | |
| Dispersion correction | -0.026459254 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.58271 | -5.24438 | -1.66167 |
| y | 16.29706 | -14.76128 | 1.53579 |
| z | 9.20987 | -7.86529 | 1.34458 |
| μ [Debye] | 6.69013 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87509984 | Eh |
| Final Single Point Energy | -1094.90155909 | |
| CPCM Dielectric | -0.0307396 | Eh |
| Nuclear Repulsion | 2188.63158968 | Eh |
| Dispersion correction | -0.026459254 | Eh |
Report data
This HTML file
