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 | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N6 | 2.014299 |
| Fe1 | N7 | 2.014297 |
| Fe1 | N2 | 2.011519 |
| Fe1 | N3 | 2.011514 |
| Fe1 | N5 | 2.008940 |
| Fe1 | N4 | 2.008938 |
| N2 | N12 | 1.359181 |
| N2 | C26 | 1.324229 |
| N3 | N13 | 1.359181 |
| N3 | C27 | 1.324229 |
| N4 | N18 | 1.358941 |
| N4 | C28 | 1.324017 |
| N5 | N19 | 1.358941 |
| N5 | C29 | 1.324017 |
| N6 | N24 | 1.360291 |
| N6 | C30 | 1.324069 |
| N7 | N25 | 1.360291 |
| N7 | C31 | 1.324068 |
| N8 | N10 | 1.340636 |
| N8 | N12 | 1.278535 |
| N9 | N11 | 1.340636 |
| N9 | N13 | 1.278534 |
| N10 | C26 | 1.340478 |
| N10 | H34 | 1.020295 |
| N11 | C27 | 1.340478 |
| N11 | H35 | 1.020295 |
| N14 | N16 | 1.340646 |
| N14 | N18 | 1.278750 |
| N15 | N17 | 1.340646 |
| N15 | N19 | 1.278750 |
| N16 | C28 | 1.340258 |
| N16 | H38 | 1.020331 |
| N17 | C29 | 1.340259 |
| N17 | H39 | 1.020331 |
| N20 | N22 | 1.339966 |
| N20 | N24 | 1.278997 |
| N21 | N23 | 1.339966 |
| N21 | N25 | 1.278996 |
| N22 | C30 | 1.341010 |
| N22 | H42 | 1.020377 |
| N23 | C31 | 1.341011 |
| N23 | H43 | 1.020376 |
| C26 | H32 | 1.088780 |
| C27 | H33 | 1.088780 |
| C28 | H36 | 1.088532 |
| C29 | H37 | 1.088532 |
| C30 | H40 | 1.088483 |
| C31 | H41 | 1.088483 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2810.74771436 | Eh |
| Nuclear Repulsion | 4119.30580942 | Eh |
| Electronic Energy | -6930.05352378 | Eh |
| One Electron Energy | -12001.05739660 | Eh |
| Two Electron Energy | 5071.00387282 | Eh |
| Potential Energy | -5607.40849213 | Eh |
| Kinetic Energy | 2796.66077777 | Eh |
| Virial Ratio | 2.00503706 | |
| Dispersion correction | -0.113964186 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00008 | -0.00005 | 0.00003 |
| y | 0.00004 | -0.00001 | 0.00002 |
| z | -0.00004 | 0.00002 | -0.00003 |
| μ [Debye] | 0.00012 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2810.74771436 | Eh |
| Nuclear Repulsion | 4119.30580942 | Eh |
| Zero point vibrational energy | 0.30102419 | Eh |
| Dispersion correction | -0.113964186 | Eh |
Report data
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