GENERAL INFO
| Title: | Tetraniliprole_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347923 |
| 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 | 1.716706 |
| F2 | C37 | 1.329010 |
| F3 | C37 | 1.333622 |
| F4 | C37 | 1.333786 |
| O5 | C22 | 1.215735 |
| O6 | C30 | 1.224134 |
| N7 | C17 | 1.364741 |
| N7 | C25 | 1.408577 |
| N7 | N9 | 1.326572 |
| N8 | C22 | 1.358951 |
| N8 | H42 | 1.013292 |
| N8 | C19 | 1.401994 |
| N9 | C18 | 1.314391 |
| N10 | C21 | 1.456840 |
| N10 | N13 | 1.303166 |
| N10 | N12 | 1.301916 |
| N11 | C34 | 1.324594 |
| N11 | C25 | 1.316558 |
| N12 | C33 | 1.308717 |
| N13 | N15 | 1.289267 |
| N14 | H49 | 1.007175 |
| N14 | C38 | 1.443806 |
| N14 | C30 | 1.335385 |
| N15 | C33 | 1.334217 |
| N16 | C36 | 1.151931 |
| C17 | C22 | 1.483049 |
| C17 | C20 | 1.369461 |
| C18 | C21 | 1.488614 |
| C18 | C20 | 1.403099 |
| C19 | C24 | 1.400714 |
| C19 | C23 | 1.404957 |
| C20 | H39 | 1.077819 |
| C21 | H41 | 1.088047 |
| C21 | H40 | 1.087188 |
| C23 | C29 | 1.497987 |
| C23 | C26 | 1.383453 |
| C24 | C30 | 1.504126 |
| C24 | C27 | 1.387281 |
| C25 | C31 | 1.395642 |
| C26 | H43 | 1.082341 |
| C26 | C28 | 1.392511 |
| C27 | H44 | 1.081359 |
| C27 | C28 | 1.386799 |
| C28 | C36 | 1.425342 |
| C29 | H46 | 1.089309 |
| C29 | H45 | 1.093402 |
| C29 | H47 | 1.088386 |
| C31 | C32 | 1.385473 |
| C32 | C35 | 1.383593 |
| C32 | H48 | 1.081769 |
| C33 | C37 | 1.488992 |
| C34 | H50 | 1.082720 |
| C34 | C35 | 1.383714 |
| C35 | H51 | 1.080735 |
| C38 | H53 | 1.086840 |
| C38 | H54 | 1.089749 |
| C38 | H52 | 1.091815 |
Solvation input
| CPCM Dielectric | -0.06654164Eh |
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 | -2305.86083380 | Eh |
| Nuclear Repulsion | 4850.05795661 | Eh |
| Electronic Energy | -7155.91879040 | Eh |
| One Electron Energy | -12814.04288404 | Eh |
| Two Electron Energy | 5658.12409364 | Eh |
| Potential Energy | -4604.05152387 | Eh |
| Kinetic Energy | 2298.19069007 | Eh |
| Virial Ratio | 2.00333747 | |
| Dispersion correction | -0.044083132 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 37.46745 | -32.93070 | 4.53676 |
| y | 19.87576 | -18.00730 | 1.86846 |
| z | -11.46345 | 10.92843 | -0.53501 |
| μ [Debye] | 12.54514 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.8608338 | Eh |
| Final Single Point Energy | -2305.90491693 | |
| CPCM Dielectric | -0.06654164 | Eh |
| Nuclear Repulsion | 4850.05795661 | Eh |
| Dispersion correction | -0.044083132 | Eh |
Report data
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