GENERAL INFO
| Title: | Tetraniliprole_CONF19_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347924 |
| 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 | 1.716490 |
| F2 | C37 | 1.330072 |
| F3 | C37 | 1.333541 |
| F4 | C37 | 1.331932 |
| O5 | C22 | 1.217567 |
| O6 | C30 | 1.224543 |
| N7 | C17 | 1.362575 |
| N7 | C25 | 1.416043 |
| N7 | N9 | 1.325304 |
| N8 | C19 | 1.401811 |
| N8 | C22 | 1.350012 |
| N8 | H42 | 1.015055 |
| N9 | C18 | 1.316339 |
| N10 | N12 | 1.302078 |
| N10 | C21 | 1.452780 |
| N10 | N13 | 1.303206 |
| N11 | C34 | 1.325531 |
| N11 | C25 | 1.315356 |
| N12 | C33 | 1.308570 |
| N13 | N15 | 1.289574 |
| N14 | H49 | 1.007956 |
| N14 | C30 | 1.334664 |
| N14 | C38 | 1.444193 |
| N15 | C33 | 1.334869 |
| N16 | C36 | 1.151687 |
| C17 | C22 | 1.479977 |
| C17 | C20 | 1.373440 |
| C18 | C20 | 1.400510 |
| C18 | C21 | 1.492174 |
| C19 | C23 | 1.397953 |
| C19 | C24 | 1.399073 |
| C20 | H39 | 1.077747 |
| C21 | H40 | 1.088994 |
| C21 | H41 | 1.088520 |
| C23 | C29 | 1.496933 |
| C23 | C26 | 1.386811 |
| C24 | C27 | 1.384750 |
| C24 | C30 | 1.500434 |
| C25 | C31 | 1.389923 |
| C26 | C28 | 1.391205 |
| C26 | H43 | 1.082344 |
| C27 | H44 | 1.082242 |
| C27 | C28 | 1.391510 |
| C28 | C36 | 1.425866 |
| C29 | H47 | 1.090910 |
| C29 | H46 | 1.092294 |
| C29 | H45 | 1.088398 |
| C31 | C32 | 1.384642 |
| C32 | C35 | 1.383332 |
| C32 | H48 | 1.081572 |
| C33 | C37 | 1.490376 |
| C34 | H50 | 1.082465 |
| C34 | C35 | 1.385015 |
| C35 | H51 | 1.080841 |
| C38 | H54 | 1.092423 |
| C38 | H53 | 1.089763 |
| C38 | H52 | 1.086909 |
Solvation input
| CPCM Dielectric | -0.05904876Eh |
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 | -2305.86804685 | Eh |
| Nuclear Repulsion | 4499.56458750 | Eh |
| Electronic Energy | -6805.43263435 | Eh |
| One Electron Energy | -12113.33233191 | Eh |
| Two Electron Energy | 5307.89969756 | Eh |
| Potential Energy | -4604.05546525 | Eh |
| Kinetic Energy | 2298.18741840 | Eh |
| Virial Ratio | 2.00334204 | |
| Dispersion correction | -0.033664873 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 49.05991 | -47.33138 | 1.72853 |
| y | -4.03480 | 5.04038 | 1.00558 |
| z | -3.45994 | 3.34368 | -0.11625 |
| μ [Debye] | 5.09155 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.86804685 | Eh |
| Final Single Point Energy | -2305.90171172 | |
| CPCM Dielectric | -0.05904876 | Eh |
| Nuclear Repulsion | 4499.5645875 | Eh |
| Dispersion correction | -0.033664873 | Eh |
Report data
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