GENERAL INFO
| Title: | Cypermethrin_theta_CONF65_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421409 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.721832 |
| Cl2 | C14 | 1.722647 |
| O3 | C13 | 1.345382 |
| O3 | C15 | 1.419744 |
| O4 | C13 | 1.202948 |
| O5 | C23 | 1.370710 |
| O5 | C20 | 1.362144 |
| N6 | C17 | 1.147883 |
| C7 | C9 | 1.518998 |
| C7 | C11 | 1.508971 |
| C7 | C8 | 1.503829 |
| C7 | C10 | 1.509244 |
| C8 | C9 | 1.510982 |
| C8 | C12 | 1.467799 |
| C8 | H29 | 1.084060 |
| C9 | H30 | 1.084495 |
| C9 | C13 | 1.472611 |
| C10 | H31 | 1.092134 |
| C10 | H33 | 1.087923 |
| C10 | H32 | 1.091550 |
| C11 | H36 | 1.091399 |
| C11 | H34 | 1.089354 |
| C11 | H35 | 1.091722 |
| C12 | C14 | 1.327013 |
| C12 | H37 | 1.083590 |
| C15 | C17 | 1.464653 |
| C15 | C16 | 1.513052 |
| C15 | H38 | 1.095333 |
| C16 | C18 | 1.388191 |
| C16 | C19 | 1.386761 |
| C18 | C20 | 1.386705 |
| C18 | H39 | 1.083624 |
| C19 | H40 | 1.082554 |
| C19 | C21 | 1.387438 |
| C20 | C22 | 1.390680 |
| C21 | C22 | 1.385875 |
| C21 | H41 | 1.081988 |
| C22 | H42 | 1.082387 |
| C23 | C25 | 1.389170 |
| C23 | C24 | 1.386263 |
| C24 | H43 | 1.082867 |
| C24 | C26 | 1.388251 |
| C25 | C27 | 1.386699 |
| C25 | H44 | 1.083044 |
| C26 | H45 | 1.082309 |
| C26 | C28 | 1.387577 |
| C27 | H46 | 1.082277 |
| C27 | C28 | 1.388963 |
| C28 | H47 | 1.081944 |
Solvation input
| CPCM Dielectric | -0.03150717Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.68606492 | Eh |
| Nuclear Repulsion | 2714.84376283 | Eh |
| Electronic Energy | -4765.52982775 | Eh |
| One Electron Energy | -8205.01888076 | Eh |
| Two Electron Energy | 3439.48905301 | Eh |
| Potential Energy | -4095.16550736 | Eh |
| Kinetic Energy | 2044.47944244 | Eh |
| Virial Ratio | 2.00303580 | |
| Dispersion correction | -0.024602098 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.88214 | 2.78493 | 0.90278 |
| y | 42.64062 | -41.18979 | 1.45083 |
| z | 4.13124 | -3.24620 | 0.88504 |
| μ [Debye] | 4.89138 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68606492 | Eh |
| Final Single Point Energy | -2050.71066702 | |
| CPCM Dielectric | -0.03150717 | Eh |
| Nuclear Repulsion | 2714.84376283 | Eh |
| Dispersion correction | -0.024602098 | Eh |
Report data
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