GENERAL INFO
| Title: | Tetraniliprole_CONF267_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347907 |
| 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 | 1.718670 |
| F2 | C37 | 1.334101 |
| F3 | C37 | 1.333631 |
| F4 | C37 | 1.328266 |
| O5 | C22 | 1.214779 |
| O6 | C30 | 1.223521 |
| N7 | C25 | 1.407004 |
| N7 | N9 | 1.330816 |
| N7 | C17 | 1.357649 |
| N8 | C19 | 1.400868 |
| N8 | H42 | 1.010968 |
| N8 | C22 | 1.350520 |
| N9 | C18 | 1.310868 |
| N10 | C21 | 1.446658 |
| N10 | N13 | 1.302870 |
| N10 | N12 | 1.301439 |
| N11 | C25 | 1.317035 |
| N11 | C34 | 1.323672 |
| N12 | C33 | 1.309644 |
| N13 | N15 | 1.289212 |
| N14 | H49 | 1.007504 |
| N14 | C38 | 1.443524 |
| N14 | C30 | 1.335471 |
| N15 | C33 | 1.333875 |
| N16 | C36 | 1.151698 |
| C17 | C20 | 1.368945 |
| C17 | C22 | 1.482737 |
| C18 | C20 | 1.408996 |
| C18 | C21 | 1.494031 |
| C19 | C24 | 1.398271 |
| C19 | C23 | 1.400125 |
| C20 | H39 | 1.077994 |
| C21 | H40 | 1.089368 |
| C21 | H41 | 1.089306 |
| C23 | C26 | 1.386127 |
| C23 | C29 | 1.497596 |
| C24 | C27 | 1.385683 |
| C24 | C30 | 1.500255 |
| C25 | C31 | 1.393106 |
| C26 | C28 | 1.391186 |
| C26 | H43 | 1.082369 |
| C27 | C28 | 1.390727 |
| C27 | H44 | 1.082046 |
| C28 | C36 | 1.425729 |
| C29 | H47 | 1.088314 |
| C29 | H45 | 1.091564 |
| C29 | H46 | 1.092576 |
| C31 | C32 | 1.385715 |
| C32 | H48 | 1.081635 |
| C32 | C35 | 1.383503 |
| C33 | C37 | 1.490904 |
| C34 | C35 | 1.384379 |
| C34 | H50 | 1.082712 |
| C35 | H51 | 1.080686 |
| C38 | H53 | 1.089660 |
| C38 | H52 | 1.091443 |
| C38 | H54 | 1.086408 |
Solvation input
| CPCM Dielectric | -0.06484140Eh |
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 | -2305.87084216 | Eh |
| Nuclear Repulsion | 4330.02264065 | Eh |
| Electronic Energy | -6635.89348281 | Eh |
| One Electron Energy | -11773.95590401 | Eh |
| Two Electron Energy | 5138.06242120 | Eh |
| Potential Energy | -4604.05676809 | Eh |
| Kinetic Energy | 2298.18592593 | Eh |
| Virial Ratio | 2.00334391 | |
| Dispersion correction | -0.030102307 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 47.31148 | -46.13380 | 1.17767 |
| y | -7.11952 | 6.16788 | -0.95164 |
| z | -33.58104 | 33.29775 | -0.28329 |
| μ [Debye] | 3.91535 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.87084216 | Eh |
| Final Single Point Energy | -2305.90094447 | |
| CPCM Dielectric | -0.0648414 | Eh |
| Nuclear Repulsion | 4330.02264065 | Eh |
| Dispersion correction | -0.030102307 | Eh |
Report data
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