GENERAL INFO

Title: Cr_Tpm_5-Cl_hs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492396
Program: Orca 6.0.0 - RELEASE
Author: Garcia Duran, Arnau: Cirera, Jordi
Formula: C20H14Cl6CrN12
Calculation type: Geometry optimization Minimum
Method: DFT ( R2SCAN )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 5
Charge 2

Bond distances

Atom1 Atom2 Distance
Cr1 N33 2.116731
Cr1 N19 2.117650
Cr1 N18 2.117239
Cr1 N10 2.117627
N2 C3 1.328858
N2 N5 1.354008
C3 C6 1.406932
C3 Cl4 1.697204
N5 C9 1.439782
N5 C7 1.362379
C6 C7 1.372729
C6 H53 1.077126
C7 H8 1.079787
C9 N25 1.448129
C9 H46 1.089770
C9 N24 1.448355
N10 C11 1.337786
N10 N13 1.361466
C11 Cl12 1.691837
C11 C14 1.401808
N13 C15 1.357206
N13 C17 1.448396
C14 H51 1.076765
C14 C15 1.372701
C15 H16 1.079551
C17 N38 1.439692
C17 N39 1.448181
C17 H47 1.089777
N18 N24 1.361469
N18 C20 1.337886
N19 C21 1.337753
N19 N25 1.361473
C20 C26 1.401771
C20 Cl22 1.691830
C21 C27 1.401855
C21 Cl23 1.691903
N24 C28 1.357183
N25 C29 1.357261
C26 H50 1.076810
C26 C28 1.372729
C27 C29 1.372665
C27 H49 1.076795
C28 H30 1.079552
C29 H31 1.079543
N32 C34 1.328768
N32 N38 1.354048
N33 C35 1.337724
N33 N39 1.361511
C34 Cl36 1.697347
C34 C40 1.406946
C35 C41 1.401817
C35 Cl37 1.691932
N38 C42 1.362389
N39 C43 1.357225
C40 C42 1.372684
C40 H48 1.077016
C41 H52 1.076990
C41 C43 1.372646
C42 H44 1.079804
C43 H45 1.079547

Total SCF energy

Value Units
Total Energy -5228.11615342769710 Eh
Nuclear Repulsion 7713.84276194124232 Eh
Electronic Energy -12941.95891536893942 Eh
One Electron Energy -22490.07000149730447 Eh
Two Electron Energy 9548.11108612836506 Eh
Potential Energy -10470.28053670523877 Eh
Kinetic Energy 5242.16438327754076 Eh
Virial Ratio 1.99732014701892

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment SCF

NUC ELEC TOTAL
x -0.081683705 0.070843045 -0.010840660
y 0.019682965 -0.013886669 0.005796296
z -0.001431746 0.001485113 0.000053366
μ [Debye] 0.031246526

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:
All Homo/Lumo range:

Final results

Total Energy -5228.11615343 Eh
Final Single Point Energy -5232.41587558 Eh
Nuclear Repulsion 7713.84276194 Eh
Zero point vibrational energy 0.35019144 Eh
<S^2> 6.016 (expected value: 6)
Total enthalpy -5232.03045853 Eh
Electronic entropy 0.0015196 Eh
Vibrational entropy 0.05679063 Eh
Rotational entropy 0.01776472 Eh
Translational entropy 0.02160091 Eh
Final entropy 0.09767586 Eh
Final Gibbs free energy -5232.1281344 Eh

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