| Program: | TURBOMOLE 6.6 |
| Formula: | H 2 O 1 |
| Calculation type: | Single point |
| Method(s): | MP2 (ri-j, ri, rir12) |
| Atom | x | y | z | BASIS SET | ||
|---|---|---|---|---|---|---|
| TYPE | (Primitive) / [Contracted] | |||||
| Symmetry group of the molecule | c1 |
| Symmetry operators: | |
| c1(z) |
| Charge | 0 |
| Multiplicity | 1 |
| 0.000000 |
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.222318 | -1.440197 | 0.782121 |
| y | 0.000000 | -0.000000 | -0.000000 |
| z | 0.000000 | 0.000000 | 0.000000 |
| μ [Debye] | 1.9880 |
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 2.469348 | -6.761554 | -4.292205 |
| yy | 4.114445 | -7.263676 | -3.149231 |
| zz | 0.000000 | -5.613113 | -5.613113 |
| xy | 0.000000 | 0.000000 | 0.000000 |
| xz | 0.000000 | -0.000000 | -0.000000 |
| yz | 0.000000 | 0.000000 | 0.000000 |
| 1/3 trace | -4.351517 |
| Anisotropy | 2.135638 |
| Serial | 1 |
| Label | a |
| Occupied orbitals | 5 |
| Secondary orbitals | 150 |
| Number of basis functions | 155 |
| RHF energy | -76.0669901784 | Eh |
| MP2-F12 energy | -76.4265015960 | Eh |