GENERAL INFO
| Title: | Tetraniliprole_CONF226_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347921 |
| 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 | 1.719663 |
| F2 | C37 | 1.328601 |
| F3 | C37 | 1.334966 |
| F4 | C37 | 1.332065 |
| O5 | C22 | 1.216206 |
| O6 | C30 | 1.223318 |
| N7 | N9 | 1.328630 |
| N7 | C25 | 1.409382 |
| N7 | C17 | 1.365494 |
| N8 | H42 | 1.013473 |
| N8 | C19 | 1.397576 |
| N8 | C22 | 1.355761 |
| N9 | C18 | 1.314927 |
| N10 | N13 | 1.302520 |
| N10 | N12 | 1.300708 |
| N10 | C21 | 1.455905 |
| N11 | C34 | 1.324409 |
| N11 | C25 | 1.316048 |
| N12 | C33 | 1.310384 |
| N13 | N15 | 1.290622 |
| N14 | C38 | 1.442870 |
| N14 | H49 | 1.006974 |
| N14 | C30 | 1.336242 |
| N15 | C33 | 1.332955 |
| N16 | C36 | 1.151820 |
| C17 | C20 | 1.369505 |
| C17 | C22 | 1.484910 |
| C18 | C20 | 1.403924 |
| C18 | C21 | 1.489130 |
| C19 | C23 | 1.403498 |
| C19 | C24 | 1.401800 |
| C20 | H39 | 1.077657 |
| C21 | H40 | 1.088146 |
| C21 | H41 | 1.087452 |
| C23 | C29 | 1.497453 |
| C23 | C26 | 1.384598 |
| C24 | C27 | 1.386267 |
| C24 | C30 | 1.502445 |
| C25 | C31 | 1.394205 |
| C26 | H43 | 1.082349 |
| C26 | C28 | 1.391156 |
| C27 | C28 | 1.388973 |
| C27 | H44 | 1.081962 |
| C28 | C36 | 1.424853 |
| C29 | H46 | 1.093213 |
| C29 | H47 | 1.089104 |
| C29 | H45 | 1.088206 |
| C31 | C32 | 1.384934 |
| C32 | C35 | 1.383518 |
| C32 | H48 | 1.081631 |
| C33 | C37 | 1.490978 |
| C34 | C35 | 1.383879 |
| C34 | H50 | 1.082750 |
| C35 | H51 | 1.080708 |
| C38 | H52 | 1.085994 |
| C38 | H54 | 1.089217 |
| C38 | H53 | 1.090655 |
Solvation input
| CPCM Dielectric | -0.06797054Eh |
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 | -2305.86147097 | Eh |
| Nuclear Repulsion | 4620.84086164 | Eh |
| Electronic Energy | -6926.70233261 | Eh |
| One Electron Energy | -12352.11390661 | Eh |
| Two Electron Energy | 5425.41157400 | Eh |
| Potential Energy | -4604.05499472 | Eh |
| Kinetic Energy | 2298.19352375 | Eh |
| Virial Ratio | 2.00333651 | |
| Dispersion correction | -0.041236084 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.71875 | -38.39205 | 2.32670 |
| y | 3.74034 | -5.88601 | -2.14567 |
| z | -20.88465 | 20.85972 | -0.02493 |
| μ [Debye] | 8.04512 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.86147097 | Eh |
| Final Single Point Energy | -2305.90270705 | |
| CPCM Dielectric | -0.06797054 | Eh |
| Nuclear Repulsion | 4620.84086164 | Eh |
| Dispersion correction | -0.041236084 | Eh |
Report data
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