GENERAL INFO
| Title: | Tetraniliprole_CONF154_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347925 |
| 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 | 1.720173 |
| F2 | C37 | 1.329123 |
| F3 | C37 | 1.331257 |
| F4 | C37 | 1.334486 |
| O5 | C22 | 1.216325 |
| O6 | C30 | 1.223334 |
| N7 | N9 | 1.331053 |
| N7 | C17 | 1.364220 |
| N7 | C25 | 1.409670 |
| N8 | C22 | 1.355131 |
| N8 | H42 | 1.013249 |
| N8 | C19 | 1.396816 |
| N9 | C18 | 1.313649 |
| N10 | C21 | 1.451100 |
| N10 | N12 | 1.302277 |
| N10 | N13 | 1.303030 |
| N11 | C34 | 1.324702 |
| N11 | C25 | 1.316001 |
| N12 | C33 | 1.310179 |
| N13 | N15 | 1.290124 |
| N14 | C30 | 1.335645 |
| N14 | C38 | 1.443084 |
| N14 | H49 | 1.007262 |
| N15 | C33 | 1.333839 |
| N16 | C36 | 1.151750 |
| C17 | C22 | 1.485326 |
| C17 | C20 | 1.370221 |
| C18 | C20 | 1.405452 |
| C18 | C21 | 1.493173 |
| C19 | C23 | 1.403359 |
| C19 | C24 | 1.400960 |
| C20 | H39 | 1.077400 |
| C21 | H40 | 1.089978 |
| C21 | H41 | 1.087694 |
| C23 | C29 | 1.496890 |
| C23 | C26 | 1.384099 |
| C24 | C27 | 1.386804 |
| C24 | C30 | 1.501804 |
| C25 | C31 | 1.394094 |
| C26 | C28 | 1.391371 |
| C26 | H43 | 1.082448 |
| C27 | C28 | 1.389125 |
| C27 | H44 | 1.082066 |
| C28 | C36 | 1.425087 |
| C29 | H46 | 1.088367 |
| C29 | H47 | 1.093382 |
| C29 | H45 | 1.089361 |
| C31 | C32 | 1.384786 |
| C32 | C35 | 1.383694 |
| C32 | H48 | 1.081711 |
| C33 | C37 | 1.490946 |
| C34 | C35 | 1.383847 |
| C34 | H50 | 1.082705 |
| C35 | H51 | 1.080737 |
| C38 | H53 | 1.085543 |
| C38 | H52 | 1.090092 |
| C38 | H54 | 1.091126 |
Solvation input
| CPCM Dielectric | -0.06330629Eh |
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 | -2305.86094520 | Eh |
| Nuclear Repulsion | 4676.71977865 | Eh |
| Electronic Energy | -6982.58072385 | Eh |
| One Electron Energy | -12463.90805253 | Eh |
| Two Electron Energy | 5481.32732869 | Eh |
| Potential Energy | -4604.04191917 | Eh |
| Kinetic Energy | 2298.18097397 | Eh |
| Virial Ratio | 2.00334176 | |
| Dispersion correction | -0.042806591 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.97815 | -36.49191 | 3.48623 |
| y | -5.13722 | 4.81687 | -0.32035 |
| z | -0.98494 | 3.40589 | 2.42095 |
| μ [Debye] | 10.81907 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.8609452 | Eh |
| Final Single Point Energy | -2305.90375179 | |
| CPCM Dielectric | -0.06330629 | Eh |
| Nuclear Repulsion | 4676.71977865 | Eh |
| Dispersion correction | -0.042806591 | Eh |
Report data
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