GENERAL INFO
| Title: | Tetramethrin_RS_CONF22_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/443832 |
| 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 | C12 | 1.331584 |
| O1 | C14 | 1.422128 |
| O2 | C12 | 1.209463 |
| O3 | C23 | 1.204196 |
| O4 | C24 | 1.203948 |
| N5 | C14 | 1.421576 |
| N5 | C23 | 1.390249 |
| N5 | C24 | 1.390041 |
| C6 | C9 | 1.511207 |
| C6 | C10 | 1.509887 |
| C6 | C8 | 1.521836 |
| C6 | C7 | 1.489800 |
| C7 | C11 | 1.484340 |
| C7 | H25 | 1.087231 |
| C7 | C8 | 1.529929 |
| C8 | H26 | 1.084050 |
| C8 | C12 | 1.471287 |
| C9 | H29 | 1.090810 |
| C9 | H27 | 1.092067 |
| C9 | H28 | 1.092056 |
| C10 | H30 | 1.092009 |
| C10 | H31 | 1.086262 |
| C10 | H32 | 1.091731 |
| C11 | C13 | 1.334991 |
| C11 | H33 | 1.086016 |
| C13 | C16 | 1.497490 |
| C13 | C15 | 1.498041 |
| C14 | H34 | 1.088903 |
| C14 | H35 | 1.087900 |
| C15 | H38 | 1.093628 |
| C15 | H37 | 1.090259 |
| C15 | H36 | 1.092485 |
| C16 | H40 | 1.088869 |
| C16 | H39 | 1.092907 |
| C16 | H41 | 1.094044 |
| C17 | C18 | 1.333642 |
| C17 | C23 | 1.483320 |
| C17 | C19 | 1.482641 |
| C18 | C24 | 1.484291 |
| C18 | C20 | 1.483083 |
| C19 | H43 | 1.092603 |
| C19 | H42 | 1.095519 |
| C19 | C21 | 1.529227 |
| C20 | H45 | 1.092730 |
| C20 | H44 | 1.094775 |
| C20 | C22 | 1.529962 |
| C21 | H46 | 1.090793 |
| C21 | C22 | 1.527946 |
| C21 | H47 | 1.093755 |
| C22 | H49 | 1.094226 |
| C22 | H48 | 1.090911 |
Solvation input
| CPCM Dielectric | -0.03215334Eh |
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 | -1094.87330038 | Eh |
| Nuclear Repulsion | 2222.13665526 | Eh |
| Electronic Energy | -3317.00995565 | Eh |
| One Electron Energy | -5906.11835249 | Eh |
| Two Electron Energy | 2589.10839684 | Eh |
| Potential Energy | -2184.92437262 | Eh |
| Kinetic Energy | 1090.05107224 | Eh |
| Virial Ratio | 2.00442386 | |
| Dispersion correction | -0.028600742 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.88099 | -4.41315 | -1.53216 |
| y | 17.57584 | -16.07550 | 1.50034 |
| z | 9.11142 | -7.81114 | 1.30028 |
| μ [Debye] | 6.37442 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87330038 | Eh |
| Final Single Point Energy | -1094.90190113 | |
| CPCM Dielectric | -0.03215334 | Eh |
| Nuclear Repulsion | 2222.13665526 | Eh |
| Dispersion correction | -0.028600742 | Eh |
Report data
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