GENERAL INFO
| Title: | OCN_COSMO |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/69790 |
| Program: | TURBOMOLE 7.0 |
| Author: | Aragay, Gemma |
| Formula: | CNO |
| 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 |
|---|---|---|
| N1 | C2 | 1.206729 |
| C2 | O3 | 1.231361 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 248.20 |
| volume | 349.02 |
| SCREENING CHARGE: | |
| cosmo | 0.990785 |
| correction | 0.008703 |
| total | 0.999487 |
| ENERGIES [a.u.]: | |
| Total energy | -168.1056288453 |
| Total energy + OC corr. | -168.1074620021 |
| Dielectric energy | -0.1051865151 |
| Diel. energy + OC corr. | -0.1070196720 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.161324 | 22.126734 | 0.965411 |
| y | 332.209328 | -348.761466 | -16.552137 |
| z | 157.554308 | -165.087713 | -7.533405 |
| μ [Debye] | 46.2889 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 21.587198 | -35.608821 | -14.021623 |
| yy | 5334.358567 | -5628.947444 | -294.588876 |
| zz | 1182.208715 | -1252.038805 | -69.830091 |
| xy | -330.201206 | 345.744772 | 15.543566 |
| xz | -158.569965 | 165.824108 | 7.254143 |
| yz | 2495.800823 | -2620.817586 | -125.016763 |
| 1/3 trace | -126.146863 |
| Anisotropy | 337.557090 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals | 11 |
| Secondary orbitals | 31 |
| Number of basis functions | 42 |
Final results
| Total energy b-p | -168.1056288453 | Eh |
| Empirical dispersive energy correction | -0.001669879 |
Report data
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