GENERAL INFO
| Title: | Tetramethrin_RR_CONF192_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/403974 |
| 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 | 1.427092 |
| O1 | C12 | 1.335639 |
| O2 | C12 | 1.208727 |
| O3 | C23 | 1.203078 |
| O4 | C24 | 1.202995 |
| N5 | C14 | 1.419684 |
| N5 | C23 | 1.391193 |
| N5 | C24 | 1.391221 |
| C6 | C9 | 1.508395 |
| C6 | C8 | 1.523935 |
| C6 | C7 | 1.488104 |
| C6 | C10 | 1.509904 |
| C7 | H25 | 1.087914 |
| C7 | C8 | 1.518598 |
| C7 | C11 | 1.485835 |
| C8 | H26 | 1.084217 |
| C8 | C12 | 1.471392 |
| C9 | H29 | 1.091955 |
| C9 | H28 | 1.092070 |
| C9 | H27 | 1.087703 |
| C10 | H30 | 1.091801 |
| C10 | H31 | 1.092140 |
| C10 | H32 | 1.090210 |
| C11 | C13 | 1.335395 |
| C11 | H33 | 1.086777 |
| C13 | C15 | 1.497830 |
| C13 | C16 | 1.497882 |
| C14 | H34 | 1.089885 |
| C14 | H35 | 1.089935 |
| C15 | H36 | 1.093261 |
| C15 | H37 | 1.093464 |
| C15 | H38 | 1.090032 |
| C16 | H40 | 1.088755 |
| C16 | H39 | 1.093113 |
| C16 | H41 | 1.093852 |
| C17 | C19 | 1.483036 |
| C17 | C23 | 1.483145 |
| C17 | C18 | 1.334066 |
| C18 | C20 | 1.483279 |
| C18 | C24 | 1.484228 |
| C19 | H43 | 1.092628 |
| C19 | H42 | 1.094927 |
| C19 | C21 | 1.529903 |
| C20 | H44 | 1.094909 |
| C20 | C22 | 1.530088 |
| C20 | H45 | 1.092696 |
| C21 | H46 | 1.090943 |
| C21 | C22 | 1.528348 |
| C21 | H47 | 1.093890 |
| C22 | H48 | 1.090975 |
| C22 | H49 | 1.093869 |
Solvation input
| CPCM Dielectric | -0.02925885Eh |
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 | -1094.88034494 | Eh |
| Nuclear Repulsion | 2059.30088623 | Eh |
| Electronic Energy | -3154.18123117 | Eh |
| One Electron Energy | -5580.66510787 | Eh |
| Two Electron Energy | 2426.48387670 | Eh |
| Potential Energy | -2184.91976157 | Eh |
| Kinetic Energy | 1090.03941663 | Eh |
| Virial Ratio | 2.00444106 | |
| Dispersion correction | -0.022457562 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.00539 | 17.38565 | 1.38026 |
| y | -14.59339 | 12.90936 | -1.68403 |
| z | 1.92299 | -1.22709 | 0.69591 |
| μ [Debye] | 5.81032 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.88034494 | Eh |
| Final Single Point Energy | -1094.90280251 | |
| CPCM Dielectric | -0.02925885 | Eh |
| Nuclear Repulsion | 2059.30088623 | Eh |
| Dispersion correction | -0.022457562 | Eh |
Report data
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