GENERAL INFO
| Program: | Orca 3.0.1 - RELEASE |
| Formula: | C 6 H 12 Fe 1 N 24 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( B3LYP D3 ) |
JOB |
Atomic coordinates
| Atom | x | y | z | BASIS SET | ||
|---|---|---|---|---|---|---|
| TYPE | (Primitive) / [Contracted] | |||||
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N3 | 2.172464 |
| Fe1 | N2 | 2.172462 |
| Fe1 | N4 | 2.164077 |
| Fe1 | N5 | 2.164070 |
| Fe1 | N7 | 1.990083 |
| Fe1 | N6 | 1.990081 |
| N2 | N12 | 1.358109 |
| N2 | C26 | 1.321637 |
| N3 | N13 | 1.358109 |
| N3 | C27 | 1.321638 |
| N4 | N18 | 1.356724 |
| N4 | C28 | 1.321446 |
| N5 | N19 | 1.356723 |
| N5 | C29 | 1.321446 |
| N6 | N24 | 1.359836 |
| N6 | C30 | 1.323902 |
| N7 | N25 | 1.359836 |
| N7 | C31 | 1.323902 |
| N8 | N10 | 1.342562 |
| N8 | N12 | 1.279148 |
| N9 | N11 | 1.342563 |
| N9 | N13 | 1.279149 |
| N10 | C26 | 1.341404 |
| N10 | H34 | 1.020345 |
| N11 | C27 | 1.341403 |
| N11 | H35 | 1.020345 |
| N14 | N16 | 1.342062 |
| N14 | N18 | 1.279642 |
| N15 | N17 | 1.342061 |
| N15 | N19 | 1.279641 |
| N16 | C28 | 1.341326 |
| N16 | H38 | 1.020356 |
| N17 | C29 | 1.341326 |
| N17 | H39 | 1.020356 |
| N20 | N22 | 1.341337 |
| N20 | N24 | 1.278753 |
| N21 | N23 | 1.341336 |
| N21 | N25 | 1.278754 |
| N22 | C30 | 1.340668 |
| N22 | H42 | 1.020328 |
| N23 | C31 | 1.340668 |
| N23 | H43 | 1.020329 |
| C26 | H32 | 1.089293 |
| C27 | H33 | 1.089292 |
| C28 | H36 | 1.089465 |
| C29 | H37 | 1.089464 |
| C30 | H40 | 1.089338 |
| C31 | H41 | 1.089338 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2810.73139058 | Eh |
| Nuclear Repulsion | 4027.08195418 | Eh |
| Electronic Energy | -6837.81334477 | Eh |
| One Electron Energy | -11817.43605568 | Eh |
| Two Electron Energy | 4979.62271091 | Eh |
| Potential Energy | -5607.63254023 | Eh |
| Kinetic Energy | 2796.90114965 | Eh |
| Virial Ratio | 2.00494484 | |
| Dispersion correction | -0.114301307 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00001 | 0.00001 | -0.00001 |
| y | -0.00002 | 0.00000 | -0.00002 |
| z | -0.00003 | 0.00000 | -0.00003 |
| μ [Debye] | 0.00008 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2810.73139058 | Eh |
| Nuclear Repulsion | 4027.08195418 | Eh |
| Zero point vibrational energy | 0.29810448 | Eh |
| <S^2> | 2.012 | (expected value: 2) |
| Dispersion correction | -0.114301307 | Eh |
Report data
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