GENERAL INFO
| Title: | Tetraniliprole_CONF85_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347895 |
| 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 | 1.716006 |
| F2 | C37 | 1.328723 |
| F3 | C37 | 1.331637 |
| F4 | C37 | 1.335837 |
| O5 | C22 | 1.216674 |
| O6 | C30 | 1.224254 |
| N7 | N9 | 1.324946 |
| N7 | C25 | 1.416945 |
| N7 | C17 | 1.362443 |
| N8 | C22 | 1.349628 |
| N8 | H42 | 1.013696 |
| N8 | C19 | 1.400886 |
| N9 | C18 | 1.317714 |
| N10 | N13 | 1.303019 |
| N10 | C21 | 1.455987 |
| N10 | N12 | 1.302178 |
| N11 | C34 | 1.325252 |
| N11 | C25 | 1.315160 |
| N12 | C33 | 1.310935 |
| N13 | N15 | 1.289747 |
| N14 | C38 | 1.443925 |
| N14 | H49 | 1.007647 |
| N14 | C30 | 1.334717 |
| N15 | C33 | 1.333976 |
| N16 | C36 | 1.151852 |
| C17 | C22 | 1.481353 |
| C17 | C20 | 1.371858 |
| C18 | C21 | 1.489245 |
| C18 | C20 | 1.402534 |
| C19 | C23 | 1.399109 |
| C19 | C24 | 1.398538 |
| C20 | H39 | 1.077827 |
| C21 | H41 | 1.087939 |
| C21 | H40 | 1.087866 |
| C23 | C26 | 1.386327 |
| C23 | C29 | 1.497208 |
| C24 | C27 | 1.385409 |
| C24 | C30 | 1.500303 |
| C25 | C31 | 1.389315 |
| C26 | C28 | 1.391302 |
| C26 | H43 | 1.082347 |
| C27 | H44 | 1.082312 |
| C27 | C28 | 1.391028 |
| C28 | C36 | 1.425714 |
| C29 | H45 | 1.092517 |
| C29 | H46 | 1.088350 |
| C29 | H47 | 1.091193 |
| C31 | C32 | 1.385169 |
| C32 | C35 | 1.383186 |
| C32 | H48 | 1.081591 |
| C33 | C37 | 1.491496 |
| C34 | C35 | 1.385520 |
| C34 | H50 | 1.082419 |
| C35 | H51 | 1.080908 |
| C38 | H54 | 1.087011 |
| C38 | H52 | 1.091813 |
| C38 | H53 | 1.090003 |
Solvation input
| CPCM Dielectric | -0.05943651Eh |
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 | -2305.87045574 | Eh |
| Nuclear Repulsion | 4345.85221417 | Eh |
| Electronic Energy | -6651.72266990 | Eh |
| One Electron Energy | -11804.99961390 | Eh |
| Two Electron Energy | 5153.27694400 | Eh |
| Potential Energy | -4604.04041470 | Eh |
| Kinetic Energy | 2298.16995896 | Eh |
| Virial Ratio | 2.00335071 | |
| Dispersion correction | -0.031560647 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 46.89320 | -45.19379 | 1.69941 |
| y | -15.25664 | 15.43483 | 0.17820 |
| z | 1.69816 | -0.81601 | 0.88215 |
| μ [Debye] | 4.88788 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.87045574 | Eh |
| Final Single Point Energy | -2305.90201639 | |
| CPCM Dielectric | -0.05943651 | Eh |
| Nuclear Repulsion | 4345.85221417 | Eh |
| Dispersion correction | -0.031560647 | Eh |
Report data
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