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 | 5 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N2 | 2.200490 |
| Fe1 | N3 | 2.200478 |
| Fe1 | N4 | 2.192507 |
| Fe1 | N5 | 2.192502 |
| N2 | N12 | 1.357618 |
| N2 | C26 | 1.321125 |
| N3 | N13 | 1.357618 |
| N3 | C27 | 1.321125 |
| N4 | N18 | 1.357432 |
| N4 | C28 | 1.321608 |
| N5 | N19 | 1.357432 |
| N5 | C29 | 1.321607 |
| N6 | N24 | 1.360044 |
| N6 | C30 | 1.321886 |
| N7 | N25 | 1.360045 |
| N7 | C31 | 1.321887 |
| N8 | N10 | 1.343717 |
| N8 | N12 | 1.278680 |
| N9 | N11 | 1.343717 |
| N9 | N13 | 1.278680 |
| N10 | C26 | 1.341581 |
| N10 | H34 | 1.020250 |
| N11 | C27 | 1.341580 |
| N11 | H35 | 1.020250 |
| N14 | N16 | 1.344272 |
| N14 | N18 | 1.278197 |
| N15 | N17 | 1.344272 |
| N15 | N19 | 1.278197 |
| N16 | C28 | 1.340329 |
| N16 | H38 | 1.020126 |
| N17 | C29 | 1.340330 |
| N17 | H39 | 1.020126 |
| N20 | N22 | 1.342370 |
| N20 | N24 | 1.279845 |
| N21 | N23 | 1.342372 |
| N21 | N25 | 1.279845 |
| N22 | C30 | 1.341703 |
| N22 | H42 | 1.020298 |
| N23 | C31 | 1.341701 |
| N23 | H43 | 1.020299 |
| C26 | H32 | 1.089894 |
| C27 | H33 | 1.089894 |
| C28 | H36 | 1.087972 |
| C29 | H37 | 1.087973 |
| C30 | H40 | 1.089496 |
| C31 | H41 | 1.089496 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2810.75459170 | Eh |
| Nuclear Repulsion | 3945.16509490 | Eh |
| Electronic Energy | -6755.91968660 | Eh |
| One Electron Energy | -11654.10859092 | Eh |
| Two Electron Energy | 4898.18890432 | Eh |
| Potential Energy | -5607.91412852 | Eh |
| Kinetic Energy | 2797.15953682 | Eh |
| Virial Ratio | 2.00486031 | |
| Dispersion correction | -0.108143921 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00023 | -0.00015 | 0.00008 |
| y | -0.00013 | 0.00009 | -0.00004 |
| z | 0.00010 | -0.00005 | 0.00005 |
| μ [Debye] | 0.00027 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2810.7545917 | Eh |
| Nuclear Repulsion | 3945.1650949 | Eh |
| Zero point vibrational energy | 0.29579546 | Eh |
| <S^2> | 6.006 | (expected value: 6) |
| Dispersion correction | -0.108143921 | Eh |
Report data
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