GENERAL INFO

Title: Cr_Tpm_3,5-CF3_ls
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492437
Program: Orca 6.0.0 - RELEASE
Author: Garcia Duran, Arnau: Cirera, Jordi
Formula: C32H8CrF36N12
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 N25 2.078266
Cr1 N15 2.087144
Cr1 N2 2.082455
Cr1 N14 2.079258
Cr1 N8 2.091889
Cr1 N24 2.088976
N2 C3 1.341062
N2 N4 1.361896
C3 C5 1.396230
C3 C78 1.509698
N4 C6 1.364181
N4 C7 1.453130
C5 H39 1.078211
C5 C6 1.371331
C6 C58 1.507853
C7 N18 1.449434
C7 H35 1.086860
C7 N19 1.452879
N8 C9 1.341287
N8 N10 1.358457
C9 C11 1.398231
C9 C70 1.508368
N10 C12 1.365415
N10 C13 1.452335
C11 H38 1.078027
C11 C12 1.370503
C12 C50 1.505362
C13 H34 1.089144
C13 N29 1.447860
C13 N28 1.452511
N14 N18 1.361009
N14 C16 1.343072
N15 N19 1.360134
N15 C17 1.342079
C16 C74 1.507201
C16 C20 1.397091
C17 C21 1.396215
C17 C66 1.508152
N18 C22 1.368440
N19 C23 1.366995
C20 H40 1.078205
C20 C22 1.369293
C21 H37 1.078252
C21 C23 1.370462
C22 C54 1.505525
C23 C62 1.507401
N24 N28 1.359736
N24 C26 1.340440
N25 C27 1.342812
N25 N29 1.360264
C26 C86 1.509530
C26 C30 1.397959
C27 C31 1.398701
C27 C82 1.506687
N28 C32 1.362863
N29 C33 1.367912
C30 H36 1.077990
C30 C32 1.371618
C31 H41 1.077998
C31 C33 1.369469
C32 C42 1.506035
C33 C46 1.503626
C42 F43 1.321411
C42 F44 1.346169
C42 F45 1.340743
C46 F48 1.341611
C46 F49 1.321565
C46 F47 1.347515
C50 F52 1.321644
C50 F51 1.341060
C50 F53 1.346047
C54 F56 1.349026
C54 F55 1.323445
C54 F57 1.336780
C58 F61 1.323515
C58 F60 1.336170
C58 F59 1.347629
C62 F63 1.324248
C62 F65 1.335339
C62 F64 1.348190
C66 F68 1.344483
C66 F69 1.326349
C66 F67 1.346727
C70 F72 1.345842
C70 F71 1.326344
C70 F73 1.344996
C74 F76 1.347211
C74 F77 1.345156
C74 F75 1.326535
C78 F80 1.326990
C78 F81 1.346437
C78 F79 1.343079
C82 F83 1.345625
C82 F84 1.326508
C82 F85 1.347220
C86 F87 1.344936
C86 F88 1.344589
C86 F89 1.326886

Total SCF energy

Value Units
Total Energy -6519.53693050317816 Eh
Nuclear Repulsion 20947.83036743131379 Eh
Electronic Energy -27467.36729793449194 Eh
One Electron Energy -50693.76339538436878 Eh
Two Electron Energy 23226.39609744987683 Eh
Potential Energy -13017.81714923752952 Eh
Kinetic Energy 6498.28021873435137 Eh
Virial Ratio 2.00327112882999

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment SCF

NUC ELEC TOTAL
x -0.022649947 -0.000527105 -0.023177052
y 0.003854682 -0.008573186 -0.004718505
z -0.132211802 0.141324865 0.009113064
μ [Debye] 0.064427834

Frontier orbitals

Spin UP orbitals

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

Final results

Total Energy -6519.5369305 Eh
Final Single Point Energy -6519.53695408 Eh
Nuclear Repulsion 20947.83036743 Eh
Zero point vibrational energy 0.46143279 Eh
<S^2> 2.048 (expected value: 2)
Total enthalpy -6519.00547923 Eh
Electronic entropy 0.00103729 Eh
Vibrational entropy 0.12014061 Eh
Rotational entropy 0.01935429 Eh
Translational entropy 0.02250001 Eh
Final entropy 0.16303219 Eh
Final Gibbs free energy -6519.16851142 Eh

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