GENERAL INFO
| Title: | Tetraniliprole_CONF15_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347928 |
| 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 | 1.717202 |
| F2 | C37 | 1.328842 |
| F3 | C37 | 1.334947 |
| F4 | C37 | 1.330659 |
| O5 | C22 | 1.217229 |
| O6 | C30 | 1.223789 |
| N7 | C25 | 1.418646 |
| N7 | C17 | 1.356255 |
| N7 | N9 | 1.324597 |
| N8 | C22 | 1.354160 |
| N8 | H42 | 1.013900 |
| N8 | C19 | 1.406293 |
| N9 | C18 | 1.317921 |
| N10 | N13 | 1.304157 |
| N10 | C21 | 1.458167 |
| N10 | N12 | 1.300995 |
| N11 | C34 | 1.325510 |
| N11 | C25 | 1.311627 |
| N12 | C33 | 1.311799 |
| N13 | N15 | 1.288924 |
| N14 | C38 | 1.442712 |
| N14 | H49 | 1.010856 |
| N14 | C30 | 1.337390 |
| N15 | C33 | 1.332375 |
| N16 | C36 | 1.151830 |
| C17 | C22 | 1.477320 |
| C17 | C20 | 1.372941 |
| C18 | C20 | 1.400694 |
| C18 | C21 | 1.489742 |
| C19 | C24 | 1.400478 |
| C19 | C23 | 1.400005 |
| C20 | H39 | 1.077767 |
| C21 | H40 | 1.089284 |
| C21 | H41 | 1.088545 |
| C23 | C29 | 1.497067 |
| C23 | C26 | 1.387031 |
| C24 | C30 | 1.503354 |
| C24 | C27 | 1.385124 |
| C25 | C31 | 1.388801 |
| C26 | H43 | 1.082409 |
| C26 | C28 | 1.390128 |
| C27 | C28 | 1.390237 |
| C27 | H44 | 1.081696 |
| C28 | C36 | 1.425978 |
| C29 | H46 | 1.091379 |
| C29 | H47 | 1.088437 |
| C29 | H45 | 1.092096 |
| C31 | C32 | 1.384260 |
| C32 | C35 | 1.384459 |
| C32 | H48 | 1.081531 |
| C33 | C37 | 1.490764 |
| C34 | C35 | 1.385310 |
| C34 | H50 | 1.082780 |
| C35 | H51 | 1.081009 |
| C38 | H52 | 1.085345 |
| C38 | H54 | 1.090346 |
| C38 | H53 | 1.089316 |
Solvation input
| CPCM Dielectric | -0.06290617Eh |
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 | -2305.86433359 | Eh |
| Nuclear Repulsion | 4680.80254783 | Eh |
| Electronic Energy | -6986.66688142 | Eh |
| One Electron Energy | -12474.47961803 | Eh |
| Two Electron Energy | 5487.81273661 | Eh |
| Potential Energy | -4604.04315626 | Eh |
| Kinetic Energy | 2298.17882267 | Eh |
| Virial Ratio | 2.00334417 | |
| Dispersion correction | -0.040166186 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.88047 | -25.86647 | 1.01399 |
| y | 12.81390 | -12.23556 | 0.57833 |
| z | -4.68380 | 7.42421 | 2.74040 |
| μ [Debye] | 7.57118 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.86433359 | Eh |
| Final Single Point Energy | -2305.90449977 | |
| CPCM Dielectric | -0.06290617 | Eh |
| Nuclear Repulsion | 4680.80254783 | Eh |
| Dispersion correction | -0.040166186 | Eh |
Report data
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