GENERAL INFO
| Title: | Cypermethrin_zeta_CONF68_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420859 |
| 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 | 1.722940 |
| Cl2 | C14 | 1.722520 |
| O3 | C15 | 1.426290 |
| O3 | C13 | 1.344488 |
| O4 | C13 | 1.205612 |
| O5 | C20 | 1.370460 |
| O5 | C23 | 1.377101 |
| N6 | C17 | 1.150790 |
| C7 | C10 | 1.509082 |
| C7 | C8 | 1.498281 |
| C7 | C11 | 1.509667 |
| C7 | C9 | 1.516555 |
| C8 | C12 | 1.466671 |
| C8 | H29 | 1.084201 |
| C8 | C9 | 1.521923 |
| C9 | H30 | 1.083600 |
| C9 | C13 | 1.469838 |
| C10 | H33 | 1.091303 |
| C10 | H31 | 1.091145 |
| C10 | H32 | 1.087383 |
| C11 | H35 | 1.091099 |
| C11 | H34 | 1.089168 |
| C11 | H36 | 1.090835 |
| C12 | H37 | 1.083480 |
| C12 | C14 | 1.327134 |
| C15 | H38 | 1.092116 |
| C15 | C17 | 1.465701 |
| C15 | C16 | 1.509643 |
| C16 | C19 | 1.391382 |
| C16 | C18 | 1.387309 |
| C18 | H39 | 1.081963 |
| C18 | C20 | 1.388223 |
| C19 | H40 | 1.082563 |
| C19 | C21 | 1.385502 |
| C20 | C22 | 1.386241 |
| C21 | C22 | 1.387338 |
| C21 | H41 | 1.081562 |
| C22 | H42 | 1.082417 |
| C23 | C25 | 1.386451 |
| C23 | C24 | 1.390254 |
| C24 | H43 | 1.082870 |
| C24 | C26 | 1.386966 |
| C25 | H44 | 1.082511 |
| C25 | C27 | 1.388588 |
| C26 | H45 | 1.082300 |
| C26 | C28 | 1.388826 |
| C27 | H46 | 1.082040 |
| C27 | C28 | 1.387529 |
| C28 | H47 | 1.081715 |
Solvation input
| CPCM Dielectric | -0.03959529Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.67072636 | Eh |
| Nuclear Repulsion | 2872.99036627 | Eh |
| Electronic Energy | -4923.66109263 | Eh |
| One Electron Energy | -8522.34347241 | Eh |
| Two Electron Energy | 3598.68237977 | Eh |
| Potential Energy | -4095.12276591 | Eh |
| Kinetic Energy | 2044.45203956 | Eh |
| Virial Ratio | 2.00304174 | |
| Dispersion correction | -0.026453036 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.41875 | -9.96323 | 0.45553 |
| y | 8.10365 | -6.29022 | 1.81344 |
| z | -15.71854 | 17.74795 | 2.02941 |
| μ [Debye] | 7.01397 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67072636 | Eh |
| Final Single Point Energy | -2050.6971794 | |
| CPCM Dielectric | -0.03959529 | Eh |
| Nuclear Repulsion | 2872.99036627 | Eh |
| Dispersion correction | -0.026453036 | Eh |
Report data
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