GENERAL INFO
| Program: | Orca 3.0.1 - RELEASE |
| Formula: | C 12 H 30 Fe 1 N 6 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( B3LYP modified ScalHFX=0.500000 ScalDFX=0.720000 ScalDFC=0.810000 ScalLDAC=1.000000 ) |
JOB |
Atomic coordinates
| Atom | x | y | z | BASIS SET | ||
|---|---|---|---|---|---|---|
| TYPE | (Primitive) / [Contracted] | |||||
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N4 | 2.151063 |
| Fe1 | N28 | 2.151025 |
| Fe1 | N2 | 2.133653 |
| Fe1 | N26 | 2.133622 |
| Fe1 | N3 | 2.131478 |
| Fe1 | N27 | 2.131453 |
| N2 | C5 | 1.490324 |
| N2 | C9 | 1.480715 |
| N2 | H19 | 1.007417 |
| N3 | C10 | 1.491600 |
| N3 | C8 | 1.484418 |
| N3 | H14 | 1.008058 |
| N4 | C7 | 1.489786 |
| N4 | C6 | 1.477738 |
| N4 | H22 | 1.008934 |
| C5 | C6 | 1.526681 |
| C5 | H11 | 1.088858 |
| C5 | H16 | 1.087318 |
| C6 | H21 | 1.091597 |
| C6 | H15 | 1.089698 |
| C7 | C8 | 1.519123 |
| C7 | H18 | 1.090149 |
| C7 | H24 | 1.086699 |
| C8 | H13 | 1.092807 |
| C8 | H12 | 1.089312 |
| C9 | C10 | 1.528395 |
| C9 | H23 | 1.092360 |
| C9 | H25 | 1.089343 |
| C10 | H17 | 1.089915 |
| C10 | H20 | 1.087452 |
| N26 | C29 | 1.490323 |
| N26 | C30 | 1.480714 |
| N26 | H31 | 1.007418 |
| N27 | C33 | 1.491599 |
| N27 | C32 | 1.484418 |
| N27 | H34 | 1.008057 |
| N28 | C36 | 1.489783 |
| N28 | C35 | 1.477738 |
| N28 | H37 | 1.008934 |
| C29 | C35 | 1.526681 |
| C29 | H38 | 1.088857 |
| C29 | H39 | 1.087318 |
| C30 | C33 | 1.528396 |
| C30 | H40 | 1.092360 |
| C30 | H41 | 1.089344 |
| C32 | C36 | 1.519124 |
| C32 | H43 | 1.092807 |
| C32 | H42 | 1.089312 |
| C33 | H44 | 1.089916 |
| C33 | H45 | 1.087450 |
| C35 | H47 | 1.091593 |
| C35 | H46 | 1.089698 |
| C36 | H48 | 1.090148 |
| C36 | H49 | 1.086699 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2070.05680309 | Eh |
| Nuclear Repulsion | 2364.51483764 | Eh |
| Electronic Energy | -4434.57164073 | Eh |
| One Electron Energy | -7497.31316232 | Eh |
| Two Electron Energy | 3062.74152159 | Eh |
| Potential Energy | -4126.48128187 | Eh |
| Kinetic Energy | 2056.42447877 | Eh |
| Virial Ratio | 2.00662914 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00022 | 0.00023 | 0.00001 |
| y | 0.00026 | -0.00028 | -0.00002 |
| z | -0.70604 | 0.69632 | -0.00972 |
| μ [Debye] | 0.02471 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2070.05680309 | Eh |
| Nuclear Repulsion | 2364.51483764 | Eh |
Report data
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