GENERAL INFO
| Title: | Tetraniliprole_CONF150_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347927 |
| 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 | 1.717280 |
| F2 | C37 | 1.328937 |
| F3 | C37 | 1.334470 |
| F4 | C37 | 1.330830 |
| O5 | C22 | 1.217475 |
| O6 | C30 | 1.223562 |
| N7 | N9 | 1.320272 |
| N7 | C25 | 1.419104 |
| N7 | C17 | 1.358462 |
| N8 | C22 | 1.354819 |
| N8 | C19 | 1.402647 |
| N8 | H42 | 1.013775 |
| N9 | C18 | 1.320252 |
| N10 | C21 | 1.462139 |
| N10 | N12 | 1.299623 |
| N10 | N13 | 1.301675 |
| N11 | C25 | 1.311658 |
| N11 | C34 | 1.325493 |
| N12 | C33 | 1.311902 |
| N13 | N15 | 1.290844 |
| N14 | C30 | 1.335768 |
| N14 | H49 | 1.010419 |
| N14 | C38 | 1.442569 |
| N15 | C33 | 1.331238 |
| N16 | C36 | 1.151733 |
| C17 | C22 | 1.477610 |
| C17 | C20 | 1.375248 |
| C18 | C21 | 1.487787 |
| C18 | C20 | 1.400548 |
| C19 | C24 | 1.400286 |
| C19 | C23 | 1.401715 |
| C20 | H39 | 1.077402 |
| C21 | H41 | 1.089087 |
| C21 | H40 | 1.087562 |
| C23 | C26 | 1.385903 |
| C23 | C29 | 1.497248 |
| C24 | C27 | 1.385822 |
| C24 | C30 | 1.503529 |
| C25 | C31 | 1.388821 |
| C26 | H43 | 1.082387 |
| C26 | C28 | 1.390697 |
| C27 | H44 | 1.082002 |
| C27 | C28 | 1.389983 |
| C28 | C36 | 1.425575 |
| C29 | H45 | 1.088312 |
| C29 | H47 | 1.091213 |
| C29 | H46 | 1.092538 |
| C31 | C32 | 1.384122 |
| C32 | C35 | 1.384333 |
| C32 | H48 | 1.081545 |
| C33 | C37 | 1.490962 |
| C34 | C35 | 1.385505 |
| C34 | H50 | 1.082798 |
| C35 | H51 | 1.080937 |
| C38 | H52 | 1.086406 |
| C38 | H54 | 1.088906 |
| C38 | H53 | 1.090621 |
Solvation input
| CPCM Dielectric | -0.06339341Eh |
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 | -2305.86563330 | Eh |
| Nuclear Repulsion | 4538.80944516 | Eh |
| Electronic Energy | -6844.67507846 | Eh |
| One Electron Energy | -12190.15136306 | Eh |
| Two Electron Energy | 5345.47628459 | Eh |
| Potential Energy | -4604.04802459 | Eh |
| Kinetic Energy | 2298.18239129 | Eh |
| Virial Ratio | 2.00334318 | |
| Dispersion correction | -0.036556806 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.53982 | -34.69496 | 1.84486 |
| y | -0.92748 | 0.35718 | -0.57031 |
| z | -11.64534 | 14.15305 | 2.50771 |
| μ [Debye] | 8.04485 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.8656333 | Eh |
| Final Single Point Energy | -2305.90219011 | |
| CPCM Dielectric | -0.06339341 | Eh |
| Nuclear Repulsion | 4538.80944516 | Eh |
| Dispersion correction | -0.036556806 | Eh |
Report data
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