GENERAL INFO
| Title: | Cl_COSMO |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/69792 |
| Program: | TURBOMOLE 7.0 |
| Author: | Aragay, Gemma |
| Formula: | Cl |
| Calculation type: | Geometry optimization |
| Method(s): | DFT (b-p, ri-j, gridsize:m3) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | c1 |
| Symmetry operators: | c1(z) |
| Charge | -1 |
| Multiplicity | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 188.59 |
| volume | 243.53 |
| SCREENING CHARGE: | |
| cosmo | 0.994670 |
| correction | 0.005339 |
| total | 1.000009 |
| ENERGIES [a.u.]: | |
| Total energy | -460.2476299202 |
| Total energy + OC corr. | -460.2489051023 |
| Dielectric energy | -0.1184643121 |
| Diel. energy + OC corr. | -0.1197394943 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.171222 | 33.004823 | 1.833602 |
| y | 10.594939 | -11.218170 | -0.623231 |
| z | 103.829113 | -109.936709 | -6.107596 |
| μ [Debye] | 16.2857 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 57.155591 | -71.378004 | -14.222413 |
| yy | 6.603101 | -17.851933 | -11.248832 |
| zz | 634.146155 | -682.309291 | -48.163136 |
| xy | -19.426893 | 20.569646 | 1.142753 |
| xz | -190.381192 | 201.580089 | 11.198896 |
| yz | 64.709592 | -68.515999 | -3.806407 |
| 1/3 trace | -24.544793 |
| Anisotropy | 41.053259 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals | 9 |
| Secondary orbitals | 9 |
| Number of basis functions | 18 |
Final results
| Total energy b-p | -460.2476299202 | Eh |
| Empirical dispersive energy correction | 0.000000000 |
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