GENERAL INFO
| Title: | Tetraniliprole_CONF231_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347918 |
| 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 | 1.719836 |
| F2 | C37 | 1.333867 |
| F3 | C37 | 1.328622 |
| F4 | C37 | 1.332317 |
| O5 | C22 | 1.216352 |
| O6 | C30 | 1.223188 |
| N7 | N9 | 1.329269 |
| N7 | C17 | 1.365738 |
| N7 | C25 | 1.409881 |
| N8 | C19 | 1.397401 |
| N8 | H42 | 1.013507 |
| N8 | C22 | 1.354976 |
| N9 | C18 | 1.314192 |
| N10 | C21 | 1.455782 |
| N10 | N13 | 1.302668 |
| N10 | N12 | 1.302073 |
| N11 | C25 | 1.315846 |
| N11 | C34 | 1.324835 |
| N12 | C33 | 1.309159 |
| N13 | N15 | 1.289631 |
| N14 | C30 | 1.335980 |
| N14 | H49 | 1.007088 |
| N14 | C38 | 1.442958 |
| N15 | C33 | 1.333894 |
| N16 | C36 | 1.151704 |
| C17 | C20 | 1.369144 |
| C17 | C22 | 1.485209 |
| C18 | C21 | 1.489661 |
| C18 | C20 | 1.404327 |
| C19 | C23 | 1.403104 |
| C19 | C24 | 1.401564 |
| C20 | H39 | 1.077528 |
| C21 | H40 | 1.087529 |
| C21 | H41 | 1.088817 |
| C23 | C29 | 1.497083 |
| C23 | C26 | 1.383979 |
| C24 | C30 | 1.502450 |
| C24 | C27 | 1.386512 |
| C25 | C31 | 1.394089 |
| C26 | H43 | 1.082515 |
| C26 | C28 | 1.391248 |
| C27 | C28 | 1.389182 |
| C27 | H44 | 1.082060 |
| C28 | C36 | 1.424655 |
| C29 | H47 | 1.089246 |
| C29 | H45 | 1.088353 |
| C29 | H46 | 1.093401 |
| C31 | C32 | 1.384813 |
| C32 | H48 | 1.081809 |
| C32 | C35 | 1.383581 |
| C33 | C37 | 1.489981 |
| C34 | H50 | 1.082675 |
| C34 | C35 | 1.383905 |
| C35 | H51 | 1.080699 |
| C38 | H53 | 1.090308 |
| C38 | H52 | 1.091156 |
| C38 | H54 | 1.086369 |
Solvation input
| CPCM Dielectric | -0.06687680Eh |
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 | -2305.86117777 | Eh |
| Nuclear Repulsion | 4619.08902441 | Eh |
| Electronic Energy | -6924.95020217 | Eh |
| One Electron Energy | -12348.66285793 | Eh |
| Two Electron Energy | 5423.71265575 | Eh |
| Potential Energy | -4604.05968834 | Eh |
| Kinetic Energy | 2298.19851057 | Eh |
| Virial Ratio | 2.00333421 | |
| Dispersion correction | -0.041350669 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.12001 | -36.59031 | 2.52969 |
| y | -9.25426 | 7.31958 | -1.93468 |
| z | -15.84369 | 15.88332 | 0.03963 |
| μ [Debye] | 8.09550 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.86117777 | Eh |
| Final Single Point Energy | -2305.90252844 | |
| CPCM Dielectric | -0.0668768 | Eh |
| Nuclear Repulsion | 4619.08902441 | Eh |
| Dispersion correction | -0.041350669 | Eh |
Report data
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