GENERAL INFO
| Title: | Tetraniliprole_CONF254_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347913 |
| 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 | 1.720472 |
| F2 | C37 | 1.333908 |
| F3 | C37 | 1.327615 |
| F4 | C37 | 1.334051 |
| O5 | C22 | 1.216691 |
| O6 | C30 | 1.227298 |
| N7 | N9 | 1.325116 |
| N7 | C17 | 1.358338 |
| N7 | C25 | 1.416664 |
| N8 | H42 | 1.011169 |
| N8 | C19 | 1.408413 |
| N8 | C22 | 1.351760 |
| N9 | C18 | 1.316313 |
| N10 | N13 | 1.302570 |
| N10 | N12 | 1.301081 |
| N10 | C21 | 1.454443 |
| N11 | C25 | 1.313041 |
| N11 | C34 | 1.325362 |
| N12 | C33 | 1.310300 |
| N13 | N15 | 1.290627 |
| N14 | H49 | 1.007568 |
| N14 | C38 | 1.444465 |
| N14 | C30 | 1.332889 |
| N15 | C33 | 1.333153 |
| N16 | C36 | 1.151422 |
| C17 | C20 | 1.372454 |
| C17 | C22 | 1.477572 |
| C18 | C21 | 1.488555 |
| C18 | C20 | 1.404026 |
| C19 | C24 | 1.401635 |
| C19 | C23 | 1.397907 |
| C20 | H39 | 1.079246 |
| C21 | H40 | 1.088337 |
| C21 | H41 | 1.088733 |
| C23 | C29 | 1.496373 |
| C23 | C26 | 1.390266 |
| C24 | C27 | 1.383514 |
| C24 | C30 | 1.498687 |
| C25 | C31 | 1.389822 |
| C26 | C28 | 1.388991 |
| C26 | H43 | 1.082481 |
| C27 | C28 | 1.391330 |
| C27 | H44 | 1.082220 |
| C28 | C36 | 1.426532 |
| C29 | H45 | 1.090166 |
| C29 | H47 | 1.088983 |
| C29 | H46 | 1.089189 |
| C31 | C32 | 1.383937 |
| C32 | H48 | 1.081618 |
| C32 | C35 | 1.384195 |
| C33 | C37 | 1.491448 |
| C34 | H50 | 1.082770 |
| C34 | C35 | 1.385364 |
| C35 | H51 | 1.080921 |
| C38 | H53 | 1.085920 |
| C38 | H52 | 1.090403 |
| C38 | H54 | 1.090287 |
Solvation input
| CPCM Dielectric | -0.05976700Eh |
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 | -2305.87301372 | Eh |
| Nuclear Repulsion | 4326.86517787 | Eh |
| Electronic Energy | -6632.73819159 | Eh |
| One Electron Energy | -11766.29299949 | Eh |
| Two Electron Energy | 5133.55480790 | Eh |
| Potential Energy | -4604.04619512 | Eh |
| Kinetic Energy | 2298.17318140 | Eh |
| Virial Ratio | 2.00335041 | |
| Dispersion correction | -0.030065930 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.64137 | -30.98549 | 1.65588 |
| y | -33.35707 | 32.78593 | -0.57113 |
| z | 0.30809 | 1.48137 | 1.78946 |
| μ [Debye] | 6.36480 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.87301372 | Eh |
| Final Single Point Energy | -2305.90307965 | |
| CPCM Dielectric | -0.059767 | Eh |
| Nuclear Repulsion | 4326.86517787 | Eh |
| Dispersion correction | -0.030065930 | Eh |
Report data
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