GENERAL INFO
| Title: | Tetramethrin_RS_CONF253_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/414673 |
| 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 | 1.427471 |
| O1 | C12 | 1.336907 |
| O2 | C12 | 1.208821 |
| O3 | C23 | 1.203318 |
| O4 | C24 | 1.203392 |
| N5 | C14 | 1.419512 |
| N5 | C23 | 1.390843 |
| N5 | C24 | 1.390681 |
| C6 | C8 | 1.518772 |
| C6 | C10 | 1.507792 |
| C6 | C7 | 1.497085 |
| C6 | C9 | 1.510168 |
| C7 | H25 | 1.085146 |
| C7 | C8 | 1.528962 |
| C7 | C11 | 1.476087 |
| C8 | H26 | 1.083703 |
| C8 | C12 | 1.472888 |
| C9 | H29 | 1.090901 |
| C9 | H27 | 1.092151 |
| C9 | H28 | 1.092048 |
| C10 | H31 | 1.085974 |
| C10 | H30 | 1.091732 |
| C10 | H32 | 1.091603 |
| C11 | H33 | 1.082392 |
| C11 | C13 | 1.337151 |
| C13 | C16 | 1.505850 |
| C13 | C15 | 1.498395 |
| C14 | H35 | 1.089891 |
| C14 | H34 | 1.090068 |
| C15 | H38 | 1.093806 |
| C15 | H37 | 1.093476 |
| C15 | H36 | 1.090222 |
| C16 | H39 | 1.090243 |
| C16 | H40 | 1.090558 |
| C16 | H41 | 1.092887 |
| C17 | C23 | 1.484022 |
| C17 | C19 | 1.483472 |
| C17 | C18 | 1.333917 |
| C18 | C20 | 1.483459 |
| C18 | C24 | 1.483459 |
| C19 | H43 | 1.092627 |
| C19 | H42 | 1.094955 |
| C19 | C21 | 1.529664 |
| C20 | H45 | 1.092627 |
| C20 | H44 | 1.094987 |
| C20 | C22 | 1.529448 |
| C21 | H47 | 1.093949 |
| C21 | C22 | 1.528427 |
| C21 | H46 | 1.090966 |
| C22 | H48 | 1.090945 |
| C22 | H49 | 1.093924 |
Solvation input
| CPCM Dielectric | -0.02974603Eh |
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 | -1094.87747808 | Eh |
| Nuclear Repulsion | 2034.34311716 | Eh |
| Electronic Energy | -3129.22059524 | Eh |
| One Electron Energy | -5530.94918541 | Eh |
| Two Electron Energy | 2401.72859017 | Eh |
| Potential Energy | -2184.90931100 | Eh |
| Kinetic Energy | 1090.03183292 | Eh |
| Virial Ratio | 2.00444542 | |
| Dispersion correction | -0.021740695 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.07381 | -22.21752 | -1.14370 |
| y | 3.86517 | -4.64789 | -0.78272 |
| z | -8.97122 | 7.35131 | -1.61990 |
| μ [Debye] | 5.41874 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87747808 | Eh |
| Final Single Point Energy | -1094.89921877 | |
| CPCM Dielectric | -0.02974603 | Eh |
| Nuclear Repulsion | 2034.34311716 | Eh |
| Dispersion correction | -0.021740695 | Eh |
Report data
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