GENERAL INFO
| Title: | Cypermethrin_theta_CONF71_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421402 |
| 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 | 1.722153 |
| Cl2 | C14 | 1.722889 |
| O3 | C15 | 1.425091 |
| O3 | C13 | 1.342460 |
| O4 | C13 | 1.203749 |
| O5 | C20 | 1.364959 |
| O5 | C23 | 1.371524 |
| N6 | C17 | 1.148504 |
| C7 | C10 | 1.509043 |
| C7 | C8 | 1.499907 |
| C7 | C11 | 1.509813 |
| C7 | C9 | 1.516675 |
| C8 | C12 | 1.466975 |
| C8 | H29 | 1.084190 |
| C8 | C9 | 1.519650 |
| C9 | H30 | 1.083964 |
| C9 | C13 | 1.472450 |
| C10 | H31 | 1.091489 |
| C10 | H33 | 1.087375 |
| C10 | H32 | 1.091266 |
| C11 | H35 | 1.091532 |
| C11 | H34 | 1.089384 |
| C11 | H36 | 1.091208 |
| C12 | H37 | 1.083516 |
| C12 | C14 | 1.327218 |
| C15 | H38 | 1.092308 |
| C15 | C17 | 1.466880 |
| C15 | C16 | 1.510147 |
| C16 | C19 | 1.391503 |
| C16 | C18 | 1.387304 |
| C18 | H39 | 1.082115 |
| C18 | C20 | 1.388614 |
| C19 | C21 | 1.385513 |
| C19 | H40 | 1.082901 |
| C20 | C22 | 1.386664 |
| C21 | C22 | 1.386978 |
| C21 | H41 | 1.081934 |
| C22 | H42 | 1.082765 |
| C23 | C25 | 1.386888 |
| C23 | C24 | 1.390184 |
| C24 | H43 | 1.082928 |
| C24 | C26 | 1.386756 |
| C25 | H44 | 1.082824 |
| C25 | C27 | 1.388078 |
| C26 | H45 | 1.082163 |
| C26 | C28 | 1.388472 |
| C27 | H46 | 1.082371 |
| C27 | C28 | 1.387493 |
| C28 | H47 | 1.081985 |
Solvation input
| CPCM Dielectric | -0.03321718Eh |
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 | -2050.68394585 | Eh |
| Nuclear Repulsion | 2855.28536108 | Eh |
| Electronic Energy | -4905.96930693 | Eh |
| One Electron Energy | -8486.79532603 | Eh |
| Two Electron Energy | 3580.82601910 | Eh |
| Potential Energy | -4095.16217998 | Eh |
| Kinetic Energy | 2044.47823413 | Eh |
| Virial Ratio | 2.00303535 | |
| Dispersion correction | -0.025905773 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.23429 | 11.83378 | -0.40051 |
| y | -6.86116 | 5.19968 | -1.66149 |
| z | -14.63409 | 16.56031 | 1.92621 |
| μ [Debye] | 6.54544 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68394585 | Eh |
| Final Single Point Energy | -2050.70985162 | |
| CPCM Dielectric | -0.03321718 | Eh |
| Nuclear Repulsion | 2855.28536108 | Eh |
| Dispersion correction | -0.025905773 | Eh |
Report data
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