Title: /Chapter_4/B3LYP_STAR_OPT Fe(sal2trien)_LS__OPT_B3LYP_STAR
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/198
Program: Orca 3.0.1 - RELEASE
Author: Saureu, Sergi
Formula: C 20 H 24 Fe 1 N 4 O 2
Calculation type: Geometry optimization
Method: DFT ( B3LYP* )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Multiplicity 2
Charge 1

Bond distances

Atom1 Atom2 Distance
Fe1 N3 2.065908
Fe1 N4 2.065339
Fe1 N2 1.962244
Fe1 N5 1.960705
Fe1 O7 1.872792
Fe1 O6 1.871656
N2 C20 1.462026
N2 C21 1.292897
N3 C19 1.490101
N3 C18 1.486768
N3 H46 1.016673
N4 C16 1.490311
N4 C17 1.487279
N4 H47 1.016698
N5 C15 1.462401
N5 C14 1.293211
O6 C27 1.315938
O7 C8 1.315501
C8 C13 1.427411
C8 C9 1.411237
C9 C10 1.379748
C9 H28 1.084036
C10 C11 1.404825
C10 H29 1.085208
C11 C12 1.375095
C11 H30 1.083242
C12 C13 1.414193
C12 H31 1.086130
C13 C14 1.426114
C14 H32 1.093717
C15 C16 1.521999
C15 H48 1.096823
C15 H49 1.094848
C16 H51 1.095043
C16 H50 1.090890
C17 C18 1.527456
C17 H38 1.095530
C17 H39 1.090997
C18 H40 1.095529
C18 H41 1.091069
C19 C20 1.522190
C19 H43 1.095002
C19 H42 1.090925
C20 H44 1.096690
C20 H45 1.094881
C21 C22 1.426358
C21 H33 1.093698
C22 C27 1.427300
C22 C23 1.413962
C23 C24 1.375249
C23 H34 1.086128
C24 C25 1.404652
C24 H35 1.083248
C25 C26 1.379916
C25 H36 1.085193
C26 C27 1.410927
C26 H37 1.084035

Total SCF energy

Value Units
Total Energy -2408.44327778 Eh
Nuclear Repulsion 3296.73587005 Eh
Electronic Energy -5705.17914783 Eh
One Electron Energy -9842.93773314 Eh
Two Electron Energy 4137.75858531 Eh
Potential Energy -4809.92293429 Eh
Kinetic Energy 2401.47965651 Eh
Virial Ratio 2.00289972

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

1

Dipole moment

NUC ELEC TOTAL
x -6.88442 4.79396 -2.09046
y -2.17222 1.50056 -0.67166
z -6.80352 4.72760 -2.07592
μ [Debye] 7.68052

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -2408.44327778 Eh
Nuclear Repulsion 3296.73587005 Eh
<S^2> 0.769 (expected value: 0.75)

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