GENERAL INFO
| Title: | Tetramethrin_RS_CONF105_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/403745 |
| 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 | 1.327075 |
| O1 | C14 | 1.425245 |
| O2 | C12 | 1.211381 |
| O3 | C23 | 1.203592 |
| O4 | C24 | 1.204035 |
| N5 | C23 | 1.390957 |
| N5 | C14 | 1.419982 |
| N5 | C24 | 1.390002 |
| C6 | C8 | 1.521057 |
| C6 | C9 | 1.511261 |
| C6 | C10 | 1.509876 |
| C6 | C7 | 1.489992 |
| C7 | H25 | 1.087763 |
| C7 | C11 | 1.485809 |
| C7 | C8 | 1.528110 |
| C8 | H26 | 1.083965 |
| C8 | C12 | 1.472219 |
| C9 | H29 | 1.090976 |
| C9 | H28 | 1.091933 |
| C9 | H27 | 1.092207 |
| C10 | H31 | 1.086033 |
| C10 | H30 | 1.092263 |
| C10 | H32 | 1.091660 |
| C11 | C13 | 1.334940 |
| C11 | H33 | 1.086720 |
| C13 | C15 | 1.498033 |
| C13 | C16 | 1.496861 |
| C14 | H35 | 1.089735 |
| C14 | H34 | 1.090077 |
| C15 | H37 | 1.093822 |
| C15 | H38 | 1.092847 |
| C15 | H36 | 1.090088 |
| C16 | H39 | 1.093523 |
| C16 | H40 | 1.088765 |
| C16 | H41 | 1.093377 |
| C17 | C23 | 1.482757 |
| C17 | C19 | 1.482829 |
| C17 | C18 | 1.334067 |
| C18 | C20 | 1.482896 |
| C18 | C24 | 1.484081 |
| C19 | C21 | 1.529903 |
| C19 | H42 | 1.092670 |
| C19 | H43 | 1.094973 |
| C20 | C22 | 1.530236 |
| C20 | H44 | 1.092796 |
| C20 | H45 | 1.094870 |
| C21 | C22 | 1.528206 |
| C21 | H47 | 1.091101 |
| C21 | H46 | 1.093937 |
| C22 | H49 | 1.090962 |
| C22 | H48 | 1.093852 |
Solvation input
| CPCM Dielectric | -0.03062277Eh |
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 | -1094.87492449 | Eh |
| Nuclear Repulsion | 2191.12619422 | Eh |
| Electronic Energy | -3286.00111872 | Eh |
| One Electron Energy | -5844.26466322 | Eh |
| Two Electron Energy | 2558.26354450 | Eh |
| Potential Energy | -2184.91942278 | Eh |
| Kinetic Energy | 1090.04449829 | Eh |
| Virial Ratio | 2.00443140 | |
| Dispersion correction | -0.026634584 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.28697 | -4.95308 | -1.66612 |
| y | 14.15303 | -13.01597 | 1.13706 |
| z | 11.96431 | -10.27476 | 1.68955 |
| μ [Debye] | 6.68809 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87492449 | Eh |
| Final Single Point Energy | -1094.90155908 | |
| CPCM Dielectric | -0.03062277 | Eh |
| Nuclear Repulsion | 2191.12619422 | Eh |
| Dispersion correction | -0.026634584 | Eh |
Report data
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