GENERAL INFO
| Title: | Cyclaniliprole_CONF80_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348012 |
| 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 | 1.881160 |
| Br2 | C28 | 1.857341 |
| Cl3 | C22 | 1.725921 |
| Cl4 | C29 | 1.717859 |
| O5 | C17 | 1.222459 |
| O6 | C24 | 1.216738 |
| N7 | C17 | 1.336087 |
| N7 | H42 | 1.010410 |
| N7 | C15 | 1.457412 |
| N8 | C19 | 1.402638 |
| N8 | C24 | 1.351012 |
| N8 | H44 | 1.009786 |
| N9 | N10 | 1.326406 |
| N9 | C25 | 1.357821 |
| N9 | C27 | 1.420341 |
| N10 | C28 | 1.311810 |
| N11 | C27 | 1.312108 |
| N11 | C31 | 1.326293 |
| C12 | H33 | 1.085334 |
| C12 | C13 | 1.495913 |
| C12 | C14 | 1.497532 |
| C12 | C15 | 1.516277 |
| C13 | H35 | 1.082624 |
| C13 | H34 | 1.083093 |
| C13 | C14 | 1.498462 |
| C14 | H37 | 1.083080 |
| C14 | H36 | 1.083840 |
| C15 | H38 | 1.090476 |
| C15 | C16 | 1.521169 |
| C16 | H41 | 1.089236 |
| C16 | H40 | 1.090104 |
| C16 | H39 | 1.091895 |
| C17 | C18 | 1.504700 |
| C18 | C19 | 1.397761 |
| C18 | C20 | 1.387022 |
| C19 | C21 | 1.394433 |
| C20 | H43 | 1.081966 |
| C20 | C22 | 1.384647 |
| C21 | C23 | 1.386478 |
| C22 | C23 | 1.382217 |
| C23 | H45 | 1.081602 |
| C24 | C25 | 1.475651 |
| C25 | C26 | 1.375818 |
| C26 | C28 | 1.397917 |
| C26 | H46 | 1.077761 |
| C27 | C29 | 1.389056 |
| C29 | C30 | 1.383407 |
| C30 | H47 | 1.081546 |
| C30 | C32 | 1.384857 |
| C31 | H48 | 1.082791 |
| C31 | C32 | 1.385178 |
| C32 | H49 | 1.080942 |
Solvation input
| CPCM Dielectric | -0.04472566Eh |
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 | -7303.65587290 | Eh |
| Nuclear Repulsion | 4824.27720439 | Eh |
| Electronic Energy | -12127.93307729 | Eh |
| One Electron Energy | -19728.04363602 | Eh |
| Two Electron Energy | 7600.11055872 | Eh |
| Potential Energy | -14593.56252355 | Eh |
| Kinetic Energy | 7289.90665064 | Eh |
| Virial Ratio | 2.00188606 | |
| Dispersion correction | -0.033244774 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.38233 | -4.14956 | -0.76723 |
| y | -108.05298 | 106.16223 | -1.89076 |
| z | -4.24735 | 2.19244 | -2.05491 |
| μ [Debye] | 7.36079 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -7303.6558729 | Eh |
| Final Single Point Energy | -7303.68911768 | |
| CPCM Dielectric | -0.04472566 | Eh |
| Nuclear Repulsion | 4824.27720439 | Eh |
| Dispersion correction | -0.033244774 | Eh |
Report data
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