GENERAL INFO
| Title: | Tetramethrin_RR_CONF168_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444091 |
| 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 | 1.422232 |
| O1 | C12 | 1.340666 |
| O2 | C12 | 1.206305 |
| O3 | C23 | 1.204125 |
| O4 | C24 | 1.203852 |
| N5 | C14 | 1.424194 |
| N5 | C23 | 1.389456 |
| N5 | C24 | 1.389503 |
| C6 | C8 | 1.522963 |
| C6 | C9 | 1.508455 |
| C6 | C10 | 1.508638 |
| C6 | C7 | 1.497153 |
| C7 | C8 | 1.509816 |
| C7 | H25 | 1.086501 |
| C7 | C11 | 1.484895 |
| C8 | H26 | 1.084865 |
| C8 | C12 | 1.472934 |
| C9 | H29 | 1.092318 |
| C9 | H27 | 1.088035 |
| C9 | H28 | 1.092214 |
| C10 | H31 | 1.092313 |
| C10 | H30 | 1.091864 |
| C10 | H32 | 1.089766 |
| C11 | H33 | 1.086407 |
| C11 | C13 | 1.335751 |
| C13 | C15 | 1.498296 |
| C13 | C16 | 1.497698 |
| C14 | H34 | 1.088596 |
| C14 | H35 | 1.088205 |
| C15 | H37 | 1.093321 |
| C15 | H38 | 1.093424 |
| C15 | H36 | 1.090125 |
| C16 | H41 | 1.093472 |
| C16 | H39 | 1.093433 |
| C16 | H40 | 1.089126 |
| C17 | C18 | 1.333826 |
| C17 | C19 | 1.483502 |
| C17 | C23 | 1.483396 |
| C18 | C24 | 1.485242 |
| C18 | C20 | 1.483280 |
| C19 | C21 | 1.529637 |
| C19 | H43 | 1.092524 |
| C19 | H42 | 1.094916 |
| C20 | C22 | 1.530046 |
| C20 | H45 | 1.092618 |
| C20 | H44 | 1.095056 |
| C21 | H47 | 1.093939 |
| C21 | H46 | 1.090961 |
| C21 | C22 | 1.528362 |
| C22 | H48 | 1.091001 |
| C22 | H49 | 1.093807 |
Solvation input
| CPCM Dielectric | -0.03106232Eh |
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 | -1094.87915166 | Eh |
| Nuclear Repulsion | 2048.38836506 | Eh |
| Electronic Energy | -3143.26751672 | Eh |
| One Electron Energy | -5559.08313931 | Eh |
| Two Electron Energy | 2415.81562259 | Eh |
| Potential Energy | -2184.91566591 | Eh |
| Kinetic Energy | 1090.03651425 | Eh |
| Virial Ratio | 2.00444264 | |
| Dispersion correction | -0.022430586 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.47307 | 23.36290 | 0.88984 |
| y | -15.93498 | 14.40900 | -1.52598 |
| z | -3.07442 | 3.61819 | 0.54377 |
| μ [Debye] | 4.69793 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87915166 | Eh |
| Final Single Point Energy | -1094.90158225 | |
| CPCM Dielectric | -0.03106232 | Eh |
| Nuclear Repulsion | 2048.38836506 | Eh |
| Dispersion correction | -0.022430586 | Eh |
Report data
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