GENERAL INFO
| Title: | Tetraniliprole_CONF109_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347939 |
| 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 | 1.715826 |
| F2 | C37 | 1.330598 |
| F3 | C37 | 1.330041 |
| F4 | C37 | 1.334180 |
| O5 | C22 | 1.216656 |
| O6 | C30 | 1.224606 |
| N7 | N9 | 1.327239 |
| N7 | C17 | 1.362400 |
| N7 | C25 | 1.414719 |
| N8 | H42 | 1.014417 |
| N8 | C19 | 1.401141 |
| N8 | C22 | 1.349680 |
| N9 | C18 | 1.315708 |
| N10 | C21 | 1.453843 |
| N10 | N13 | 1.302593 |
| N10 | N12 | 1.301566 |
| N11 | C34 | 1.324943 |
| N11 | C25 | 1.315748 |
| N12 | C33 | 1.309593 |
| N13 | N15 | 1.289733 |
| N14 | C38 | 1.444023 |
| N14 | H49 | 1.007761 |
| N14 | C30 | 1.334711 |
| N15 | C33 | 1.333248 |
| N16 | C36 | 1.151894 |
| C17 | C22 | 1.482003 |
| C17 | C20 | 1.370451 |
| C18 | C21 | 1.490564 |
| C18 | C20 | 1.404276 |
| C19 | C24 | 1.398559 |
| C19 | C23 | 1.398853 |
| C20 | H39 | 1.077764 |
| C21 | H41 | 1.087462 |
| C21 | H40 | 1.088855 |
| C23 | C29 | 1.497111 |
| C23 | C26 | 1.386563 |
| C24 | C30 | 1.499935 |
| C24 | C27 | 1.384856 |
| C25 | C31 | 1.389677 |
| C26 | C28 | 1.391179 |
| C26 | H43 | 1.082408 |
| C27 | C28 | 1.391264 |
| C27 | H44 | 1.082113 |
| C28 | C36 | 1.425662 |
| C29 | H46 | 1.092306 |
| C29 | H45 | 1.091120 |
| C29 | H47 | 1.088304 |
| C31 | C32 | 1.385469 |
| C32 | C35 | 1.383137 |
| C32 | H48 | 1.081570 |
| C33 | C37 | 1.489610 |
| C34 | C35 | 1.385148 |
| C34 | H50 | 1.082375 |
| C35 | H51 | 1.080796 |
| C38 | H53 | 1.089357 |
| C38 | H52 | 1.091414 |
| C38 | H54 | 1.086326 |
Solvation input
| CPCM Dielectric | -0.05873794Eh |
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 | -2305.87027933 | Eh |
| Nuclear Repulsion | 4393.77652971 | Eh |
| Electronic Energy | -6699.64680904 | Eh |
| One Electron Energy | -11901.13770411 | Eh |
| Two Electron Energy | 5201.49089506 | Eh |
| Potential Energy | -4604.06695200 | Eh |
| Kinetic Energy | 2298.19667267 | Eh |
| Virial Ratio | 2.00333897 | |
| Dispersion correction | -0.032004096 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 46.82979 | -44.30748 | 2.52232 |
| y | -7.17473 | 8.73104 | 1.55632 |
| z | -8.14184 | 8.91516 | 0.77332 |
| μ [Debye] | 7.78564 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.87027933 | Eh |
| Final Single Point Energy | -2305.90228343 | |
| CPCM Dielectric | -0.05873794 | Eh |
| Nuclear Repulsion | 4393.77652971 | Eh |
| Dispersion correction | -0.032004096 | Eh |
Report data
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