GENERAL INFO
| Title: | Tetraniliprole_CONF236_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347915 |
| 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 | 1.720290 |
| F2 | C37 | 1.334343 |
| F3 | C37 | 1.331136 |
| F4 | C37 | 1.329512 |
| O5 | C22 | 1.216029 |
| O6 | C30 | 1.223251 |
| N7 | N9 | 1.330504 |
| N7 | C17 | 1.364937 |
| N7 | C25 | 1.409184 |
| N8 | C22 | 1.355546 |
| N8 | H42 | 1.013228 |
| N8 | C19 | 1.396720 |
| N9 | C18 | 1.313687 |
| N10 | N12 | 1.302404 |
| N10 | N13 | 1.303041 |
| N10 | C21 | 1.453630 |
| N11 | C34 | 1.324677 |
| N11 | C25 | 1.316029 |
| N12 | C33 | 1.309604 |
| N13 | N15 | 1.289427 |
| N14 | H49 | 1.007386 |
| N14 | C30 | 1.336382 |
| N14 | C38 | 1.442906 |
| N15 | C33 | 1.334209 |
| N16 | C36 | 1.151709 |
| C17 | C22 | 1.485234 |
| C17 | C20 | 1.368949 |
| C18 | C21 | 1.490966 |
| C18 | C20 | 1.405280 |
| C19 | C23 | 1.403690 |
| C19 | C24 | 1.401307 |
| C20 | H39 | 1.077598 |
| C21 | H41 | 1.089206 |
| C21 | H40 | 1.087734 |
| C23 | C29 | 1.497507 |
| C23 | C26 | 1.384265 |
| C24 | C27 | 1.386384 |
| C24 | C30 | 1.502216 |
| C25 | C31 | 1.394208 |
| C26 | H43 | 1.082357 |
| C26 | C28 | 1.391326 |
| C27 | C28 | 1.389053 |
| C27 | H44 | 1.081884 |
| C28 | C36 | 1.425032 |
| C29 | H45 | 1.088367 |
| C29 | H46 | 1.093422 |
| C29 | H47 | 1.089566 |
| C31 | C32 | 1.384763 |
| C32 | C35 | 1.383851 |
| C32 | H48 | 1.081816 |
| C33 | C37 | 1.490869 |
| C34 | C35 | 1.383806 |
| C34 | H50 | 1.082702 |
| C35 | H51 | 1.080715 |
| C38 | H54 | 1.090788 |
| C38 | H52 | 1.090647 |
| C38 | H53 | 1.086294 |
Solvation input
| CPCM Dielectric | -0.06623310Eh |
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 | -2305.86083893 | Eh |
| Nuclear Repulsion | 4617.60227595 | Eh |
| Electronic Energy | -6923.46311487 | Eh |
| One Electron Energy | -12345.58994052 | Eh |
| Two Electron Energy | 5422.12682565 | Eh |
| Potential Energy | -4604.04904390 | Eh |
| Kinetic Energy | 2298.18820497 | Eh |
| Virial Ratio | 2.00333856 | |
| Dispersion correction | -0.041563973 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.13631 | -37.24008 | 2.89622 |
| y | -11.63216 | 9.62586 | -2.00630 |
| z | -11.17696 | 11.72726 | 0.55030 |
| μ [Debye] | 9.06400 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.86083893 | Eh |
| Final Single Point Energy | -2305.9024029 | |
| CPCM Dielectric | -0.0662331 | Eh |
| Nuclear Repulsion | 4617.60227595 | Eh |
| Dispersion correction | -0.041563973 | Eh |
Report data
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