GENERAL INFO

Title: Cr_Tpm_3,5-I_ls
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492440
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 3
Charge 2

Bond distances

Atom1 Atom2 Distance
Cr1 N17 2.062909
Cr1 N29 2.068184
Cr1 N2 2.068056
Cr1 N16 2.068187
Cr1 N9 2.062920
Cr1 N28 2.068047
N2 N5 1.371213
N2 C3 1.340785
C3 I4 2.063345
C3 C6 1.399836
N5 C7 1.364505
N5 C8 1.443624
C6 H45 1.076634
C6 C7 1.377978
C7 I52 2.056049
C8 H41 1.094355
C8 N23 1.442857
C8 N22 1.443608
N9 C10 1.340942
N9 N12 1.373286
C10 C13 1.399865
C10 I11 2.063407
N12 C15 1.442854
N12 C14 1.363438
C13 H44 1.076610
C13 C14 1.378217
C14 I50 2.057494
C15 H40 1.094355
C15 N34 1.443623
C15 N35 1.443611
N16 N22 1.371176
N16 C18 1.340754
N17 C19 1.340939
N17 N23 1.373287
C18 I20 2.063367
C18 C24 1.399826
C19 C25 1.399866
C19 I21 2.063407
N22 C26 1.364539
N23 C27 1.363438
C24 H46 1.076636
C24 C26 1.377963
C25 C27 1.378218
C25 H43 1.076609
C26 I51 2.056090
C27 I53 2.057494
N28 C30 1.340786
N28 N34 1.371214
N29 N35 1.371179
N29 C31 1.340752
C30 I32 2.063344
C30 C36 1.399836
C31 C37 1.399827
C31 I33 2.063364
N34 C38 1.364507
N35 C39 1.364542
C36 C38 1.377977
C36 H42 1.076635
C37 C39 1.377965
C37 H47 1.076636
C38 I48 2.056050
C39 I49 2.056090

Total SCF energy

Value Units
Total Energy -6040.54322171537206 Eh
Nuclear Repulsion 15313.82864786558457 Eh
Electronic Energy -21354.37186958095481 Eh
One Electron Energy -40063.32191417574359 Eh
Two Electron Energy 18708.95004459478878 Eh
Potential Energy -9872.16006518970244 Eh
Kinetic Energy 3831.61684347433084 Eh
Virial Ratio 2.57649980895222

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment SCF

NUC ELEC TOTAL
x -0.020474606 0.020486756 0.000012151
y 0.009207511 -0.009229188 -0.000021676
z 0.000183677 -0.000201174 -0.000017497
μ [Debye] 0.000077250

Frontier orbitals

Spin UP orbitals

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

Final results

Total Energy -6040.54322172 Eh
Final Single Point Energy -6041.56685616 Eh
Nuclear Repulsion 15313.82864787 Eh
Zero point vibrational energy 0.27873186 Eh
<S^2> 2.025 (expected value: 2)
Total enthalpy -6041.24037472 Eh
Electronic entropy 0.00103729 Eh
Vibrational entropy 0.08354476 Eh
Rotational entropy 0.0200646 Eh
Translational entropy 0.02310774 Eh
Final entropy 0.1277544 Eh
Final Gibbs free energy -6041.36812912 Eh

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