GENERAL INFO
| Title: | Tetraniliprole_CONF12_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347935 |
| 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 | 1.720542 |
| F2 | C37 | 1.329959 |
| F3 | C37 | 1.335225 |
| F4 | C37 | 1.330493 |
| O5 | C22 | 1.216150 |
| O6 | C30 | 1.223556 |
| N7 | C17 | 1.364024 |
| N7 | N9 | 1.329750 |
| N7 | C25 | 1.407575 |
| N8 | H42 | 1.013350 |
| N8 | C19 | 1.397859 |
| N8 | C22 | 1.355736 |
| N9 | C18 | 1.311481 |
| N10 | C21 | 1.448575 |
| N10 | N13 | 1.303580 |
| N10 | N12 | 1.301136 |
| N11 | C25 | 1.316061 |
| N11 | C34 | 1.324754 |
| N12 | C33 | 1.309798 |
| N13 | N15 | 1.288141 |
| N14 | H49 | 1.007599 |
| N14 | C30 | 1.336248 |
| N14 | C38 | 1.443054 |
| N15 | C33 | 1.333952 |
| N16 | C36 | 1.151849 |
| C17 | C20 | 1.370891 |
| C17 | C22 | 1.485131 |
| C18 | C20 | 1.403564 |
| C18 | C21 | 1.493050 |
| C19 | C24 | 1.401840 |
| C19 | C23 | 1.403160 |
| C20 | H39 | 1.077609 |
| C21 | H41 | 1.089333 |
| C21 | H40 | 1.088809 |
| C23 | C26 | 1.384521 |
| C23 | C29 | 1.497590 |
| C24 | C27 | 1.386329 |
| C24 | C30 | 1.501733 |
| C25 | C31 | 1.395400 |
| C26 | C28 | 1.391299 |
| C26 | H43 | 1.082296 |
| C27 | C28 | 1.389100 |
| C27 | H44 | 1.081955 |
| C28 | C36 | 1.425018 |
| C29 | H45 | 1.089417 |
| C29 | H47 | 1.093465 |
| C29 | H46 | 1.088403 |
| C31 | C32 | 1.384718 |
| C32 | C35 | 1.383868 |
| C32 | H48 | 1.081784 |
| C33 | C37 | 1.489866 |
| C34 | H50 | 1.082710 |
| C34 | C35 | 1.383612 |
| C35 | H51 | 1.080736 |
| C38 | H54 | 1.090891 |
| C38 | H53 | 1.085646 |
| C38 | H52 | 1.090655 |
Solvation input
| CPCM Dielectric | -0.06271097Eh |
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 | -2305.86055388 | Eh |
| Nuclear Repulsion | 4770.46526306 | Eh |
| Electronic Energy | -7076.32581694 | Eh |
| One Electron Energy | -12651.86344049 | Eh |
| Two Electron Energy | 5575.53762355 | Eh |
| Potential Energy | -4604.06235936 | Eh |
| Kinetic Energy | 2298.20180548 | Eh |
| Virial Ratio | 2.00333250 | |
| Dispersion correction | -0.043686972 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.34918 | -36.68981 | 1.65936 |
| y | 16.00974 | -15.81069 | 0.19904 |
| z | -15.19100 | 16.40092 | 1.20991 |
| μ [Debye] | 5.24436 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.86055388 | Eh |
| Final Single Point Energy | -2305.90424085 | |
| CPCM Dielectric | -0.06271097 | Eh |
| Nuclear Repulsion | 4770.46526306 | Eh |
| Dispersion correction | -0.043686972 | Eh |
Report data
This HTML file
