GENERAL INFO
| Title: | Tetraniliprole_CONF272_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347904 |
| 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 | 1.719203 |
| F2 | C37 | 1.328784 |
| F3 | C37 | 1.332109 |
| F4 | C37 | 1.335140 |
| O5 | C22 | 1.215180 |
| O6 | C30 | 1.224036 |
| N7 | N9 | 1.332223 |
| N7 | C25 | 1.406359 |
| N7 | C17 | 1.357967 |
| N8 | C19 | 1.401889 |
| N8 | H42 | 1.011042 |
| N8 | C22 | 1.349356 |
| N9 | C18 | 1.310562 |
| N10 | C21 | 1.446303 |
| N10 | N13 | 1.302795 |
| N10 | N12 | 1.301748 |
| N11 | C25 | 1.317462 |
| N11 | C34 | 1.323727 |
| N12 | C33 | 1.309584 |
| N13 | N15 | 1.288571 |
| N14 | H49 | 1.007443 |
| N14 | C38 | 1.443542 |
| N14 | C30 | 1.335338 |
| N15 | C33 | 1.334160 |
| N16 | C36 | 1.151763 |
| C17 | C22 | 1.483528 |
| C17 | C20 | 1.367651 |
| C18 | C21 | 1.492918 |
| C18 | C20 | 1.409192 |
| C19 | C23 | 1.398790 |
| C19 | C24 | 1.398131 |
| C20 | H39 | 1.078032 |
| C21 | H40 | 1.089559 |
| C21 | H41 | 1.089143 |
| C23 | C29 | 1.497299 |
| C23 | C26 | 1.386520 |
| C24 | C30 | 1.501016 |
| C24 | C27 | 1.385572 |
| C25 | C31 | 1.393557 |
| C26 | C28 | 1.391165 |
| C26 | H43 | 1.082362 |
| C27 | C28 | 1.391170 |
| C27 | H44 | 1.082091 |
| C28 | C36 | 1.426007 |
| C29 | H45 | 1.091266 |
| C29 | H47 | 1.088436 |
| C29 | H46 | 1.092475 |
| C31 | C32 | 1.385845 |
| C32 | H48 | 1.081676 |
| C32 | C35 | 1.383703 |
| C33 | C37 | 1.491125 |
| C34 | H50 | 1.082811 |
| C34 | C35 | 1.384048 |
| C35 | H51 | 1.080732 |
| C38 | H53 | 1.091286 |
| C38 | H52 | 1.086207 |
| C38 | H54 | 1.089504 |
Solvation input
| CPCM Dielectric | -0.06434414Eh |
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 | -2305.87058321 | Eh |
| Nuclear Repulsion | 4319.00859271 | Eh |
| Electronic Energy | -6624.87917592 | Eh |
| One Electron Energy | -11751.79879857 | Eh |
| Two Electron Energy | 5126.91962265 | Eh |
| Potential Energy | -4604.05129891 | Eh |
| Kinetic Energy | 2298.18071570 | Eh |
| Virial Ratio | 2.00334607 | |
| Dispersion correction | -0.030210914 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 47.38513 | -46.03298 | 1.35215 |
| y | -8.26708 | 7.19244 | -1.07464 |
| z | -33.94523 | 33.64014 | -0.30509 |
| μ [Debye] | 4.45811 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.87058321 | Eh |
| Final Single Point Energy | -2305.90079412 | |
| CPCM Dielectric | -0.06434414 | Eh |
| Nuclear Repulsion | 4319.00859271 | Eh |
| Dispersion correction | -0.030210914 | Eh |
Report data
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