GENERAL INFO
| Title: | Tetraniliprole_CONF237_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347914 |
| 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 | 1.719094 |
| F2 | C37 | 1.330969 |
| F3 | C37 | 1.335101 |
| F4 | C37 | 1.329677 |
| O5 | C22 | 1.216190 |
| O6 | C30 | 1.223333 |
| N7 | N9 | 1.328399 |
| N7 | C25 | 1.409944 |
| N7 | C17 | 1.364880 |
| N8 | C22 | 1.355169 |
| N8 | H42 | 1.013505 |
| N8 | C19 | 1.397551 |
| N9 | C18 | 1.315387 |
| N10 | N13 | 1.302397 |
| N10 | C21 | 1.456169 |
| N10 | N12 | 1.301383 |
| N11 | C34 | 1.324477 |
| N11 | C25 | 1.315885 |
| N12 | C33 | 1.310364 |
| N13 | N15 | 1.289917 |
| N14 | C38 | 1.442883 |
| N14 | H49 | 1.007101 |
| N14 | C30 | 1.336414 |
| N15 | C33 | 1.333452 |
| N16 | C36 | 1.151839 |
| C17 | C22 | 1.485238 |
| C17 | C20 | 1.370283 |
| C18 | C21 | 1.489387 |
| C18 | C20 | 1.402641 |
| C19 | C23 | 1.403034 |
| C19 | C24 | 1.401427 |
| C20 | H39 | 1.077530 |
| C21 | H40 | 1.087941 |
| C21 | H41 | 1.088527 |
| C23 | C29 | 1.497457 |
| C23 | C26 | 1.384679 |
| C24 | C30 | 1.501980 |
| C24 | C27 | 1.386302 |
| C25 | C31 | 1.393984 |
| C26 | H43 | 1.082353 |
| C26 | C28 | 1.391242 |
| C27 | H44 | 1.081963 |
| C27 | C28 | 1.389192 |
| C28 | C36 | 1.424958 |
| C29 | H47 | 1.093335 |
| C29 | H46 | 1.088324 |
| C29 | H45 | 1.089310 |
| C31 | C32 | 1.384957 |
| C32 | H48 | 1.081704 |
| C32 | C35 | 1.383520 |
| C33 | C37 | 1.490846 |
| C34 | H50 | 1.082725 |
| C34 | C35 | 1.384028 |
| C35 | H51 | 1.080746 |
| C38 | H53 | 1.090823 |
| C38 | H54 | 1.090513 |
| C38 | H52 | 1.086458 |
Solvation input
| CPCM Dielectric | -0.06785158Eh |
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 | -2305.86146805 | Eh |
| Nuclear Repulsion | 4623.63125182 | Eh |
| Electronic Energy | -6929.49271987 | Eh |
| One Electron Energy | -12357.85484795 | Eh |
| Two Electron Energy | 5428.36212808 | Eh |
| Potential Energy | -4604.05006108 | Eh |
| Kinetic Energy | 2298.18859303 | Eh |
| Virial Ratio | 2.00333866 | |
| Dispersion correction | -0.041098193 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.60346 | -37.28726 | 2.31620 |
| y | -1.05341 | -0.27319 | -1.32660 |
| z | -20.61478 | 20.30358 | -0.31120 |
| μ [Debye] | 6.83054 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.86146805 | Eh |
| Final Single Point Energy | -2305.90256624 | |
| CPCM Dielectric | -0.06785158 | Eh |
| Nuclear Repulsion | 4623.63125182 | Eh |
| Dispersion correction | -0.041098193 | Eh |
Report data
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