GENERAL INFO
| Title: | Cyclaniliprole_CONF58_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348017 |
| 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 | 1.877606 |
| Br2 | C28 | 1.857851 |
| Cl3 | C22 | 1.726516 |
| Cl4 | C29 | 1.717457 |
| O5 | C17 | 1.224380 |
| O6 | C24 | 1.211846 |
| N7 | H42 | 1.012439 |
| N7 | C15 | 1.458494 |
| N7 | C17 | 1.334788 |
| N8 | C24 | 1.355842 |
| N8 | C19 | 1.406282 |
| N8 | H44 | 1.011875 |
| N9 | C25 | 1.357400 |
| N9 | C27 | 1.411660 |
| N9 | N10 | 1.331773 |
| N10 | C28 | 1.309172 |
| N11 | C27 | 1.317303 |
| N11 | C31 | 1.324339 |
| C12 | C13 | 1.495675 |
| C12 | H33 | 1.086818 |
| C12 | C14 | 1.495760 |
| C12 | C15 | 1.510247 |
| C13 | H34 | 1.083075 |
| C13 | C14 | 1.500186 |
| C13 | H35 | 1.083855 |
| C14 | H37 | 1.082637 |
| C14 | H36 | 1.083814 |
| C15 | C16 | 1.520672 |
| C15 | H38 | 1.090728 |
| C16 | H40 | 1.090590 |
| C16 | H39 | 1.090504 |
| C16 | H41 | 1.090537 |
| C17 | C18 | 1.507905 |
| C18 | C20 | 1.388843 |
| C18 | C19 | 1.396981 |
| C19 | C21 | 1.395688 |
| C20 | H43 | 1.081905 |
| C20 | C22 | 1.381677 |
| C21 | C23 | 1.384800 |
| C22 | C23 | 1.385060 |
| C23 | H45 | 1.081676 |
| C24 | C25 | 1.480519 |
| C25 | C26 | 1.370047 |
| C26 | C28 | 1.404898 |
| C26 | H46 | 1.077425 |
| C27 | C29 | 1.391160 |
| C29 | C30 | 1.386165 |
| C30 | C32 | 1.383231 |
| C30 | H47 | 1.081963 |
| C31 | C32 | 1.385225 |
| C31 | H48 | 1.083012 |
| C32 | H49 | 1.080732 |
Solvation input
| CPCM Dielectric | -0.03990902Eh |
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 | -7303.65619638 | Eh |
| Nuclear Repulsion | 4905.42449917 | Eh |
| Electronic Energy | -12209.08069556 | Eh |
| One Electron Energy | -19888.00053887 | Eh |
| Two Electron Energy | 7678.91984332 | Eh |
| Potential Energy | -14593.55687699 | Eh |
| Kinetic Energy | 7289.90068061 | Eh |
| Virial Ratio | 2.00188693 | |
| Dispersion correction | -0.035987571 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.33975 | 3.24864 | 0.90889 |
| y | -33.18676 | 33.65448 | 0.46772 |
| z | -70.60023 | 69.03026 | -1.56996 |
| μ [Debye] | 4.76181 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -7303.65619638 | Eh |
| Final Single Point Energy | -7303.69218395 | |
| CPCM Dielectric | -0.03990902 | Eh |
| Nuclear Repulsion | 4905.42449917 | Eh |
| Dispersion correction | -0.035987571 | Eh |
Report data
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