GENERAL INFO
| Title: | Tetramethrin_RR_CONF24_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/406852 |
| 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 | 1.420226 |
| O1 | C12 | 1.338926 |
| O2 | C12 | 1.206559 |
| O3 | C23 | 1.202781 |
| O4 | C24 | 1.204833 |
| N5 | C24 | 1.388958 |
| N5 | C14 | 1.429765 |
| N5 | C23 | 1.392532 |
| C6 | C7 | 1.495081 |
| C6 | C10 | 1.508734 |
| C6 | C8 | 1.521944 |
| C6 | C9 | 1.509158 |
| C7 | C8 | 1.507329 |
| C7 | C11 | 1.486301 |
| C7 | H25 | 1.087646 |
| C8 | C12 | 1.474254 |
| C8 | H26 | 1.085167 |
| C9 | H28 | 1.092048 |
| C9 | H29 | 1.092197 |
| C9 | H27 | 1.089592 |
| C10 | H32 | 1.090070 |
| C10 | H30 | 1.091804 |
| C10 | H31 | 1.092240 |
| C11 | C13 | 1.335164 |
| C11 | H33 | 1.086502 |
| C13 | C15 | 1.497964 |
| C13 | C16 | 1.497656 |
| C14 | H34 | 1.090103 |
| C14 | H35 | 1.087283 |
| C15 | H36 | 1.093304 |
| C15 | H38 | 1.090136 |
| C15 | H37 | 1.093447 |
| C16 | H40 | 1.093353 |
| C16 | H41 | 1.088879 |
| C16 | H39 | 1.093524 |
| C17 | C23 | 1.483909 |
| C17 | C19 | 1.483204 |
| C17 | C18 | 1.333316 |
| C18 | C20 | 1.483066 |
| C18 | C24 | 1.483957 |
| C19 | H43 | 1.092591 |
| C19 | C21 | 1.529880 |
| C19 | H42 | 1.094966 |
| C20 | C22 | 1.529725 |
| C20 | H45 | 1.092688 |
| C20 | H44 | 1.095127 |
| C21 | C22 | 1.528275 |
| C21 | H46 | 1.090967 |
| C21 | H47 | 1.093983 |
| C22 | H49 | 1.093730 |
| C22 | H48 | 1.090888 |
Solvation input
| CPCM Dielectric | -0.03105290Eh |
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 | -1094.87686229 | Eh |
| Nuclear Repulsion | 2153.54723709 | Eh |
| Electronic Energy | -3248.42409937 | Eh |
| One Electron Energy | -5769.62055801 | Eh |
| Two Electron Energy | 2521.19645864 | Eh |
| Potential Energy | -2184.91940007 | Eh |
| Kinetic Energy | 1090.04253779 | Eh |
| Virial Ratio | 2.00443499 | |
| Dispersion correction | -0.025597794 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.55556 | 17.80303 | 0.24747 |
| y | -11.01268 | 11.22487 | 0.21220 |
| z | -12.78265 | 11.56632 | -1.21633 |
| μ [Debye] | 3.20077 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87686229 | Eh |
| Final Single Point Energy | -1094.90246008 | |
| CPCM Dielectric | -0.0310529 | Eh |
| Nuclear Repulsion | 2153.54723709 | Eh |
| Dispersion correction | -0.025597794 | Eh |
Report data
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