GENERAL INFO

Title: /R_Bu/transP-H_Re_S/TS_B97-3c transP-H_Re_S_TS_B97-3c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328155
Program: Orca 5.0.3 - RELEASE
Author: Skjelstad, Bastian Bjerkem
Formula: C46H57IrFeNOP
Calculation type: Geometry optimization TS
Method: DFT ( b97-3c )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Ir1 P71 2.255794
Ir1 C3 2.175587
Ir1 C2 2.168347
Ir1 N43 2.168136
Ir1 H42 1.634258
C2 C4 1.528441
C2 C14 1.492642
C2 C3 1.455966
C3 C5 1.519366
C3 H94 1.082069
C4 C7 1.522099
C4 H13 1.085447
C4 H12 1.084997
C5 C96 1.534643
C5 C6 1.522440
C5 H95 1.094101
C6 C7 1.517163
C6 H8 1.092443
C6 H9 1.091134
C7 H11 1.092096
C7 H10 1.090167
C14 C16 1.509526
C14 O15 1.231346
C16 C17 1.398862
C16 C21 1.396865
C17 C22 1.502364
C17 C18 1.399161
C18 C23 1.503147
C18 C19 1.401267
C19 C24 1.503581
C19 C20 1.398899
C20 C25 1.502719
C20 C21 1.400271
C21 C26 1.496389
C22 H29 1.090644
C22 H28 1.089135
C22 H27 1.083297
C23 H40 1.092977
C23 H41 1.088484
C23 H39 1.084070
C24 H38 1.093258
C24 H37 1.086626
C24 H36 1.086068
C25 H33 1.093848
C25 H34 1.086889
C25 H35 1.085145
C26 H32 1.091926
C26 H30 1.086144
C26 H31 1.081592
N43 C46 1.487032
N43 H45 1.014509
N43 H44 1.009500
C46 C48 1.516937
C46 C52 1.488672
C46 H47 1.095218
C48 H49 1.089470
C48 H51 1.088875
C48 H50 1.086382
C52 Fe55 2.018347
C52 C63 1.433787
C52 C53 1.422961
C53 Fe55 2.018970
C53 C65 1.419470
C53 H54 1.078121
Fe55 C56 2.045112
Fe55 C58 2.040206
Fe55 C63 2.038669
Fe55 C68 2.038030
Fe55 C69 2.031144
Fe55 C60 2.029754
Fe55 C65 2.026131
Fe55 C62 2.020666
C56 C68 1.420931
C56 C58 1.420744
C56 H57 1.075852
C58 C60 1.421112
C58 H59 1.077943
C60 C69 1.422102
C60 H61 1.077277
C62 C63 1.427003
C62 C65 1.417476
C62 H64 1.075445
C63 P71 1.827372
C65 H66 1.077231
H67 C68 1.075543
C68 C69 1.419798
C69 H70 1.077115
P71 C85 1.839967
P71 C73 1.831913
H72 C74 1.081375
C73 C74 1.393676
C73 C81 1.391762
C74 C75 1.386902
C75 C77 1.388607
C75 H76 1.082213
C77 C79 1.387809
C77 H78 1.082154
C79 C81 1.385137
C79 H80 1.081520
C81 H82 1.076833
H83 C84 1.080973
C84 C85 1.391950
C84 C91 1.387681
C85 C87 1.391628
H86 C87 1.084024
C87 C88 1.385694
C88 C90 1.388471
C88 H89 1.081909
C90 C91 1.388768
C90 H93 1.082103
C91 H92 1.082221
C96 C99 1.533909
C96 H98 1.091906
C96 H97 1.090531
C99 C102 1.522574
C99 H101 1.093652
C99 H100 1.092669
C102 C105 1.517801
C102 H104 1.093856
C102 H103 1.090424
C105 H107 1.091445
C105 H108 1.090614
C105 H106 1.089376

Total SCF energy

Value Units
Total Energy -3625.57918105 Eh
Nuclear Repulsion 8948.40548863 Eh
Electronic Energy -12573.98466968 Eh
One Electron Energy -22840.29061758 Eh
Two Electron Energy 10266.30594790 Eh
Potential Energy -7173.26926801 Eh
Kinetic Energy 3547.69008695 Eh
Virial Ratio 2.02195488
Dispersion correction -0.402902476 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 173.55592 -175.60746 -2.05154
y -33.39770 33.01488 -0.38281
z 133.88139 -132.10441 1.77698
μ [Debye] 6.96704

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3625.57918105 Eh
Final Single Point Energy -3626.32765726
Nuclear Repulsion 8948.40548863 Eh
Zero point vibrational energy 0.90841334 Eh
Dispersion correction -0.402902476 Eh
Total enthalpy -3625.36612127 Eh
Final Gibbs free energy -3625.49496312 Eh

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