GENERAL INFO
| Title: | Tetraniliprole_CONF113_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347937 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H16ClF3N10O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C31 | 1.717325 |
| F2 | C37 | 1.329361 |
| F3 | C37 | 1.333200 |
| F4 | C37 | 1.331890 |
| O5 | C22 | 1.217317 |
| O6 | C30 | 1.223975 |
| N7 | C25 | 1.419223 |
| N7 | C17 | 1.357238 |
| N7 | N9 | 1.322980 |
| N8 | C22 | 1.353645 |
| N8 | C19 | 1.403231 |
| N8 | H42 | 1.013998 |
| N9 | C18 | 1.318575 |
| N10 | C21 | 1.455563 |
| N10 | N12 | 1.304218 |
| N10 | N13 | 1.302367 |
| N11 | C34 | 1.326258 |
| N11 | C25 | 1.311454 |
| N12 | C33 | 1.310485 |
| N13 | N15 | 1.288998 |
| N14 | C38 | 1.442995 |
| N14 | H49 | 1.009449 |
| N14 | C30 | 1.336249 |
| N15 | C33 | 1.332988 |
| N16 | C36 | 1.151446 |
| C17 | C22 | 1.477555 |
| C17 | C20 | 1.373817 |
| C18 | C21 | 1.487356 |
| C18 | C20 | 1.402032 |
| C19 | C23 | 1.400519 |
| C19 | C24 | 1.400818 |
| C20 | H39 | 1.077694 |
| C21 | H41 | 1.089089 |
| C21 | H40 | 1.089744 |
| C23 | C26 | 1.386049 |
| C23 | C29 | 1.497187 |
| C24 | C30 | 1.503018 |
| C24 | C27 | 1.385787 |
| C25 | C31 | 1.389107 |
| C26 | H43 | 1.082396 |
| C26 | C28 | 1.390673 |
| C27 | H44 | 1.082113 |
| C27 | C28 | 1.390698 |
| C28 | C36 | 1.425684 |
| C29 | H47 | 1.088328 |
| C29 | H46 | 1.091288 |
| C29 | H45 | 1.092509 |
| C31 | C32 | 1.383448 |
| C32 | C35 | 1.384678 |
| C32 | H48 | 1.081638 |
| C33 | C37 | 1.491634 |
| C34 | H50 | 1.082705 |
| C34 | C35 | 1.385358 |
| C35 | H51 | 1.080971 |
| C38 | H54 | 1.089014 |
| C38 | H53 | 1.085025 |
| C38 | H52 | 1.091063 |
Solvation input
| CPCM Dielectric | -0.06465727Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2305.86580571 | Eh |
| Nuclear Repulsion | 4673.84020240 | Eh |
| Electronic Energy | -6979.70600811 | Eh |
| One Electron Energy | -12459.71437771 | Eh |
| Two Electron Energy | 5480.00836960 | Eh |
| Potential Energy | -4604.03710321 | Eh |
| Kinetic Energy | 2298.17129749 | Eh |
| Virial Ratio | 2.00334810 | |
| Dispersion correction | -0.038899904 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.53789 | -23.88874 | 1.64915 |
| y | 3.23971 | -2.21924 | 1.02046 |
| z | -0.23755 | 2.63964 | 2.40209 |
| μ [Debye] | 7.84715 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.86580571 | Eh |
| Final Single Point Energy | -2305.90470561 | |
| CPCM Dielectric | -0.06465727 | Eh |
| Nuclear Repulsion | 4673.8402024 | Eh |
| Dispersion correction | -0.038899904 | Eh |
Report data
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