GENERAL INFO
| Program: | Orca 3.0.1 - RELEASE |
| Formula: | H 24 N 14 Ni 2 |
| Calculation type: | Broken symmetry |
| Method: | DFT ( B3LYP ) |
JOB |
Atomic coordinates
| Atom | x | y | z | BASIS SET | ||
|---|---|---|---|---|---|---|
| TYPE | (Primitive) / [Contracted] | |||||
MOLECULAR INFO
| Multiplicity | 5 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ni1 | N9 | 2.191732 |
| Ni1 | N11 | 2.169278 |
| Ni1 | N7 | 2.143131 |
| Ni1 | N13 | 2.127250 |
| Ni1 | N3 | 2.127137 |
| Ni1 | N15 | 2.121107 |
| Ni2 | N10 | 2.191732 |
| Ni2 | N12 | 2.169278 |
| Ni2 | N8 | 2.143131 |
| Ni2 | N14 | 2.127250 |
| Ni2 | N4 | 2.127137 |
| Ni2 | N16 | 2.121107 |
| N3 | N5 | 1.180242 |
| N4 | N6 | 1.180242 |
| N5 | N8 | 1.155778 |
| N6 | N7 | 1.155778 |
| N9 | H17 | 0.910006 |
| N9 | H19 | 0.910001 |
| N9 | H21 | 0.909994 |
| N10 | H18 | 0.910006 |
| N10 | H20 | 0.910001 |
| N10 | H22 | 0.909994 |
| N11 | H23 | 0.909999 |
| N11 | H25 | 0.909998 |
| N11 | H27 | 0.909995 |
| N12 | H24 | 0.909999 |
| N12 | H26 | 0.909998 |
| N12 | H28 | 0.909995 |
| N13 | H33 | 0.910004 |
| N13 | H29 | 0.910003 |
| N13 | H31 | 0.909997 |
| N14 | H34 | 0.910004 |
| N14 | H30 | 0.910003 |
| N14 | H32 | 0.909997 |
| N15 | H35 | 0.910001 |
| N15 | H39 | 0.910000 |
| N15 | H37 | 0.909995 |
| N16 | H36 | 0.910001 |
| N16 | H40 | 0.910000 |
| N16 | H38 | 0.909995 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3796.80526554 | Eh |
| Nuclear Repulsion | 2238.34142232 | Eh |
| Electronic Energy | -6035.14668787 | Eh |
| One Electron Energy | -9672.26362726 | Eh |
| Two Electron Energy | 3637.11693939 | Eh |
| Potential Energy | -7591.34151793 | Eh |
| Kinetic Energy | 3794.53625239 | Eh |
| Virial Ratio | 2.00059797 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00000 | -0.00001 | -0.00001 |
| y | 0.00000 | -0.00001 | -0.00001 |
| z | 0.00000 | -0.00000 | -0.00000 |
| μ [Debye] | 0.00004 |
Broken symmetry magnetic coupling analysis
| Field | Value | Units |
|---|---|---|
| Broken symmetry S(High-Spin) | 2.0 | |
| S**2(High-Spin) | 6.0090 | |
| S**2(BrokenSym) | 1.9963 | |
| E(High-spin) | -3796.805266 | Eh |
| E(BrokenSym) | -3796.806698 | Eh |
| E(High-Spin)-E(BrokenSym) | 314.279 | cm-1 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3796.80526554 | Eh |
| Nuclear Repulsion | 2238.34142232 | Eh |
| <S^2> | 6.009 | (expected value: 6) |
| <S^2> | 1.996 | (expected value: 0) |
Report data
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