GENERAL INFO
| Title: | Cypermethrin_zeta_CONF155_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420938 |
| 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 | 1.721261 |
| Cl2 | C14 | 1.722079 |
| O3 | C13 | 1.344180 |
| O3 | C15 | 1.419375 |
| O4 | C13 | 1.205035 |
| O5 | C23 | 1.376057 |
| O5 | C20 | 1.366891 |
| N6 | C17 | 1.150153 |
| C7 | C11 | 1.508661 |
| C7 | C9 | 1.517959 |
| C7 | C8 | 1.501887 |
| C7 | C10 | 1.508667 |
| C8 | C12 | 1.467738 |
| C8 | H29 | 1.083838 |
| C8 | C9 | 1.514704 |
| C9 | C13 | 1.471091 |
| C9 | H30 | 1.084129 |
| C10 | H33 | 1.087463 |
| C10 | H31 | 1.091689 |
| C10 | H32 | 1.090767 |
| C11 | H35 | 1.091220 |
| C11 | H34 | 1.088804 |
| C11 | H36 | 1.090941 |
| C12 | C14 | 1.326651 |
| C12 | H37 | 1.083497 |
| C15 | C17 | 1.463301 |
| C15 | H38 | 1.094958 |
| C15 | C16 | 1.512528 |
| C16 | C18 | 1.385679 |
| C16 | C19 | 1.389738 |
| C18 | H39 | 1.083629 |
| C18 | C20 | 1.388362 |
| C19 | C21 | 1.386182 |
| C19 | H40 | 1.082176 |
| C20 | C22 | 1.388905 |
| C21 | H41 | 1.081667 |
| C21 | C22 | 1.387369 |
| C22 | H42 | 1.082216 |
| C23 | C25 | 1.389161 |
| C23 | C24 | 1.386148 |
| C24 | C26 | 1.388521 |
| C24 | H43 | 1.082585 |
| C25 | C27 | 1.387031 |
| C25 | H44 | 1.082946 |
| C26 | H45 | 1.082070 |
| C26 | C28 | 1.387752 |
| C27 | C28 | 1.389110 |
| C27 | H46 | 1.082041 |
| C28 | H47 | 1.081730 |
Solvation input
| CPCM Dielectric | -0.03792551Eh |
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 | -2050.67276644 | Eh |
| Nuclear Repulsion | 2651.59440562 | Eh |
| Electronic Energy | -4702.26717205 | Eh |
| One Electron Energy | -8078.63387387 | Eh |
| Two Electron Energy | 3376.36670182 | Eh |
| Potential Energy | -4095.13212207 | Eh |
| Kinetic Energy | 2044.45935563 | Eh |
| Virial Ratio | 2.00303915 | |
| Dispersion correction | -0.023449985 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.29163 | -4.37186 | -1.08023 |
| y | -40.09589 | 39.01041 | -1.08548 |
| z | -15.13148 | 13.49297 | -1.63850 |
| μ [Debye] | 5.70057 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67276644 | Eh |
| Final Single Point Energy | -2050.69621642 | |
| CPCM Dielectric | -0.03792551 | Eh |
| Nuclear Repulsion | 2651.59440562 | Eh |
| Dispersion correction | -0.023449985 | Eh |
Report data
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