GENERAL INFO
| Title: | Tetramethrin_RS_CONF175_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/403733 |
| 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 | 1.345503 |
| O1 | C14 | 1.420833 |
| O2 | C12 | 1.205415 |
| O3 | C23 | 1.204333 |
| O4 | C24 | 1.203879 |
| N5 | C14 | 1.424873 |
| N5 | C23 | 1.388406 |
| N5 | C24 | 1.388630 |
| C6 | C10 | 1.509014 |
| C6 | C8 | 1.520123 |
| C6 | C9 | 1.511142 |
| C6 | C7 | 1.487996 |
| C7 | C8 | 1.531145 |
| C7 | H25 | 1.087531 |
| C7 | C11 | 1.484594 |
| C8 | H26 | 1.083644 |
| C8 | C12 | 1.470006 |
| C9 | H27 | 1.092081 |
| C9 | H29 | 1.090937 |
| C9 | H28 | 1.091891 |
| C10 | H31 | 1.092175 |
| C10 | H32 | 1.086081 |
| C10 | H30 | 1.091691 |
| C11 | H33 | 1.086396 |
| C11 | C13 | 1.334904 |
| C13 | C15 | 1.497613 |
| C13 | C16 | 1.497686 |
| C14 | H35 | 1.088080 |
| C14 | H34 | 1.088715 |
| C15 | H37 | 1.090112 |
| C15 | H38 | 1.093327 |
| C15 | H36 | 1.093452 |
| C16 | H40 | 1.094806 |
| C16 | H39 | 1.089394 |
| C16 | H41 | 1.093581 |
| C17 | C19 | 1.483104 |
| C17 | C23 | 1.483816 |
| C17 | C18 | 1.333787 |
| C18 | C24 | 1.485292 |
| C18 | C20 | 1.483207 |
| C19 | H43 | 1.092536 |
| C19 | H42 | 1.095001 |
| C19 | C21 | 1.529870 |
| C20 | H44 | 1.095017 |
| C20 | H45 | 1.092683 |
| C20 | C22 | 1.530262 |
| C21 | C22 | 1.528601 |
| C21 | H46 | 1.091205 |
| C21 | H47 | 1.094095 |
| C22 | H48 | 1.091235 |
| C22 | H49 | 1.094006 |
Solvation input
| CPCM Dielectric | -0.03166268Eh |
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 | -1094.87590277 | Eh |
| Nuclear Repulsion | 2092.12252337 | Eh |
| Electronic Energy | -3186.99842614 | Eh |
| One Electron Energy | -5646.94713186 | Eh |
| Two Electron Energy | 2459.94870572 | Eh |
| Potential Energy | -2184.91320732 | Eh |
| Kinetic Energy | 1090.03730455 | Eh |
| Virial Ratio | 2.00443893 | |
| Dispersion correction | -0.023478073 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.23304 | -16.35059 | -1.11755 |
| y | 0.47802 | -1.74786 | -1.26984 |
| z | 5.44881 | -4.61058 | 0.83823 |
| μ [Debye] | 4.79858 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87590277 | Eh |
| Final Single Point Energy | -1094.89938084 | |
| CPCM Dielectric | -0.03166268 | Eh |
| Nuclear Repulsion | 2092.12252337 | Eh |
| Dispersion correction | -0.023478073 | Eh |
Report data
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