GENERAL INFO

Title: Cr_Tpm_3,5-I_hs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492441
Program: Orca 6.0.0 - RELEASE
Author: Garcia Duran, Arnau: Cirera, Jordi
Formula: C20H8CrI12N12
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 N28 2.118502
Cr1 N16 2.118726
Cr1 N15 2.117559
Cr1 N9 2.118029
N2 N5 1.362543
N2 C3 1.329171
C3 I4 2.065425
C3 C6 1.402474
N5 C7 1.370247
N5 C8 1.443587
C6 C7 1.378120
C6 H44 1.076897
C7 I52 2.058736
C8 N21 1.449068
C8 H40 1.094622
C8 N22 1.448885
N9 C10 1.338519
N9 N12 1.372591
C10 I11 2.062436
C10 C41 1.399053
N12 C13 1.366217
N12 C14 1.449049
C13 C41 1.377030
C13 I50 2.055099
C14 H39 1.094617
C14 N34 1.448929
C14 N33 1.443556
N15 N21 1.372647
N15 C17 1.338547
N16 C18 1.338499
N16 N22 1.372633
C17 C23 1.399060
C17 I19 2.062430
C18 C24 1.399095
C18 I20 2.062392
N21 C25 1.366213
N22 C26 1.366197
C23 H43 1.076583
C23 C25 1.377017
C24 H47 1.076581
C24 C26 1.377011
C25 I51 2.055121
C26 I53 2.055106
N27 C29 1.329161
N27 N33 1.362540
N28 N34 1.372677
N28 C30 1.338530
C29 I31 2.065413
C29 C35 1.402483
C30 C36 1.399102
C30 I32 2.062419
N33 C37 1.370247
N34 C38 1.366192
C35 C37 1.378120
C35 H42 1.076897
C36 C38 1.376994
C36 H45 1.076583
C37 I48 2.058739
C38 I49 2.055130
C41 H46 1.076580

Total SCF energy

Value Units
Total Energy -6040.54482150652984 Eh
Nuclear Repulsion 14992.30548861202624 Eh
Electronic Energy -21032.85031011855608 Eh
One Electron Energy -39421.84461110268603 Eh
Two Electron Energy 18388.99430098412995 Eh
Potential Energy -9872.20844785162990 Eh
Kinetic Energy 3831.66362634509915 Eh
Virial Ratio 2.57648097812501

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment SCF

NUC ELEC TOTAL
x 0.099632235 -0.102401334 -0.002769099
y -0.031711742 0.033614643 0.001902901
z 0.002362329 -0.001961187 0.000401142
μ [Debye] 0.008600843

Frontier orbitals

Spin UP orbitals

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

Final results

Total Energy -6040.54482151 Eh
Final Single Point Energy -6041.56429745 Eh
Nuclear Repulsion 14992.30548861 Eh
Zero point vibrational energy 0.27733434 Eh
<S^2> 6.018 (expected value: 6)
Total enthalpy -6041.23809397 Eh
Electronic entropy 0.0015196 Eh
Vibrational entropy 0.08787702 Eh
Rotational entropy 0.02011779 Eh
Translational entropy 0.02310774 Eh
Final entropy 0.13262216 Eh
Final Gibbs free energy -6041.37071613 Eh

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