GENERAL INFO
| Title: | Tetraniliprole_CONF116_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347936 |
| 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 | 1.716881 |
| F2 | C37 | 1.333813 |
| F3 | C37 | 1.332730 |
| F4 | C37 | 1.327355 |
| O5 | C22 | 1.217555 |
| O6 | C30 | 1.223832 |
| N7 | C25 | 1.418998 |
| N7 | C17 | 1.357895 |
| N7 | N9 | 1.320393 |
| N8 | C22 | 1.352815 |
| N8 | H42 | 1.013911 |
| N8 | C19 | 1.403267 |
| N9 | C18 | 1.319848 |
| N10 | C21 | 1.464177 |
| N10 | N13 | 1.300891 |
| N10 | N12 | 1.298952 |
| N11 | C25 | 1.311441 |
| N11 | C34 | 1.325927 |
| N12 | C33 | 1.311544 |
| N13 | N15 | 1.292155 |
| N14 | C30 | 1.335055 |
| N14 | C38 | 1.442576 |
| N14 | H49 | 1.011378 |
| N15 | C33 | 1.329779 |
| N16 | C36 | 1.151628 |
| C17 | C22 | 1.478452 |
| C17 | C20 | 1.374145 |
| C18 | C21 | 1.484647 |
| C18 | C20 | 1.401682 |
| C19 | C23 | 1.399985 |
| C19 | C24 | 1.399581 |
| C20 | H39 | 1.077487 |
| C21 | H40 | 1.088334 |
| C21 | H41 | 1.089666 |
| C23 | C26 | 1.386009 |
| C23 | C29 | 1.497100 |
| C24 | C30 | 1.503738 |
| C24 | C27 | 1.385846 |
| C25 | C31 | 1.388769 |
| C26 | H43 | 1.082431 |
| C26 | C28 | 1.390834 |
| C27 | C28 | 1.390791 |
| C27 | H44 | 1.082057 |
| C28 | C36 | 1.425907 |
| C29 | H45 | 1.088374 |
| C29 | H47 | 1.091255 |
| C29 | H46 | 1.092224 |
| C31 | C32 | 1.383611 |
| C32 | C35 | 1.384571 |
| C32 | H48 | 1.081667 |
| C33 | C37 | 1.490714 |
| C34 | C35 | 1.385388 |
| C34 | H50 | 1.082922 |
| C35 | H51 | 1.080979 |
| C38 | H52 | 1.089685 |
| C38 | H54 | 1.085473 |
| C38 | H53 | 1.090446 |
Solvation input
| CPCM Dielectric | -0.06230789Eh |
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 | -2305.86553112 | Eh |
| Nuclear Repulsion | 4546.05163372 | Eh |
| Electronic Energy | -6851.91716484 | Eh |
| One Electron Energy | -12204.63802964 | Eh |
| Two Electron Energy | 5352.72086480 | Eh |
| Potential Energy | -4604.06166720 | Eh |
| Kinetic Energy | 2298.19613608 | Eh |
| Virial Ratio | 2.00333714 | |
| Dispersion correction | -0.036655794 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.99428 | -33.30883 | 1.68545 |
| y | 5.46130 | -5.57807 | -0.11677 |
| z | -8.09769 | 10.87565 | 2.77796 |
| μ [Debye] | 8.26433 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.86553112 | Eh |
| Final Single Point Energy | -2305.90218692 | |
| CPCM Dielectric | -0.06230789 | Eh |
| Nuclear Repulsion | 4546.05163372 | Eh |
| Dispersion correction | -0.036655794 | Eh |
Report data
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