GENERAL INFO
| Title: | Cyclaniliprole_CONF94_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348009 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H17Br2Cl2N5O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C21 | 1.876901 |
| Br2 | C28 | 1.857665 |
| Cl3 | C22 | 1.725921 |
| Cl4 | C29 | 1.721171 |
| O5 | C17 | 1.226791 |
| O6 | C24 | 1.213687 |
| N7 | C15 | 1.458189 |
| N7 | H42 | 1.010280 |
| N7 | C17 | 1.334942 |
| N8 | H44 | 1.011606 |
| N8 | C24 | 1.355255 |
| N8 | C19 | 1.402498 |
| N9 | N10 | 1.328335 |
| N9 | C27 | 1.416975 |
| N9 | C25 | 1.356611 |
| N10 | C28 | 1.310614 |
| N11 | C31 | 1.325063 |
| N11 | C27 | 1.312978 |
| C12 | H33 | 1.086688 |
| C12 | C13 | 1.495931 |
| C12 | C15 | 1.510966 |
| C12 | C14 | 1.496649 |
| C13 | H34 | 1.082806 |
| C13 | H35 | 1.083009 |
| C13 | C14 | 1.499374 |
| C14 | H37 | 1.082616 |
| C14 | H36 | 1.084082 |
| C15 | H38 | 1.091515 |
| C15 | C16 | 1.520337 |
| C16 | H40 | 1.090200 |
| C16 | H41 | 1.089973 |
| C16 | H39 | 1.092140 |
| C17 | C18 | 1.502240 |
| C18 | C20 | 1.386942 |
| C18 | C19 | 1.401086 |
| C19 | C21 | 1.392805 |
| C20 | C22 | 1.384602 |
| C20 | H43 | 1.082158 |
| C21 | C23 | 1.387441 |
| C22 | C23 | 1.382141 |
| C23 | H45 | 1.081499 |
| C24 | C25 | 1.477787 |
| C25 | C26 | 1.373201 |
| C26 | C28 | 1.400941 |
| C26 | H46 | 1.077799 |
| C27 | C29 | 1.390024 |
| C29 | C30 | 1.384028 |
| C30 | C32 | 1.384178 |
| C30 | H47 | 1.081530 |
| C31 | C32 | 1.385027 |
| C31 | H48 | 1.082756 |
| C32 | H49 | 1.080918 |
Solvation input
| CPCM Dielectric | -0.04249763Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Br | 3.0600 |
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -7303.65900468 | Eh |
| Nuclear Repulsion | 4781.30060981 | Eh |
| Electronic Energy | -12084.95961449 | Eh |
| One Electron Energy | -19641.89820578 | Eh |
| Two Electron Energy | 7556.93859129 | Eh |
| Potential Energy | -14593.57166811 | Eh |
| Kinetic Energy | 7289.91266343 | Eh |
| Virial Ratio | 2.00188567 | |
| Dispersion correction | -0.030375300 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.00752 | 15.31021 | -1.69732 |
| y | -89.49224 | 86.27561 | -3.21664 |
| z | 19.03636 | -17.79925 | 1.23712 |
| μ [Debye] | 9.76463 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -7303.65900468 | Eh |
| Final Single Point Energy | -7303.68937998 | |
| CPCM Dielectric | -0.04249763 | Eh |
| Nuclear Repulsion | 4781.30060981 | Eh |
| Dispersion correction | -0.030375300 | Eh |
Report data
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