GENERAL INFO

Title: /R_Me/transP-H_Re_R/Int_wB97X-D3BJ Int_opt_wB97X-D3BJ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328209
Program: Orca 5.0.3 - RELEASE
Author: Skjelstad, Bastian Bjerkem
Formula: C43H51IrFeNOP
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3BJ )

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 H43 1.813810
Ir1 P72 2.197838
Ir1 N44 2.165701
Ir1 C3 2.325974
Ir1 C2 2.124602
C2 C15 1.483024
C2 C4 1.541320
C2 C3 1.514905
C3 C5 1.536534
C3 H43 1.191094
C3 H95 1.097917
C4 H14 1.098597
C4 C8 1.531871
C4 H13 1.099651
C5 C6 1.527306
C5 C96 1.528169
C5 H7 1.105818
C6 H10 1.105043
C6 H9 1.103463
C6 C8 1.526426
C8 H12 1.103483
C8 H11 1.103114
C15 O16 1.234060
C15 C17 1.521323
C17 C22 1.403636
C17 C18 1.406897
C18 C23 1.514807
C18 C19 1.407213
C19 C24 1.514844
C19 C20 1.410524
C20 C21 1.407173
C20 C25 1.515410
C21 C22 1.408792
C21 C26 1.514818
C22 C27 1.510224
C23 H28 1.097121
C23 H30 1.101874
C23 H29 1.100843
C24 H41 1.103820
C24 H42 1.100752
C24 H40 1.096274
C25 H38 1.098069
C25 H37 1.098373
C25 H39 1.104336
C26 H34 1.105027
C26 H35 1.099849
C26 H36 1.096702
C27 H33 1.103581
C27 H31 1.097947
C27 H32 1.096386
N44 H46 1.021138
N44 H45 1.020784
N44 C47 1.482192
C47 C53 1.504656
C47 C49 1.526335
C47 H48 1.103726
C49 H50 1.101638
C49 H51 1.100125
C49 H52 1.100455
C53 C54 1.427576
C53 Fe56 2.034702
C53 C64 1.436801
C54 C66 1.426533
C54 H55 1.090483
C54 Fe56 2.039362
Fe56 C59 2.048552
Fe56 C57 2.051870
Fe56 C61 2.043504
Fe56 C70 2.046910
Fe56 C69 2.050477
Fe56 C64 2.046977
Fe56 C63 2.040507
Fe56 C66 2.048030
C57 C59 1.427835
C57 C69 1.428570
C57 H58 1.089087
C59 C61 1.427908
C59 H60 1.090555
C61 C70 1.428340
C61 H62 1.090208
C63 H65 1.089301
C63 C66 1.423053
C63 C64 1.433418
C64 P72 1.821727
C66 H67 1.090059
H68 C69 1.088915
C69 C70 1.426357
C70 H71 1.090223
P72 C74 1.835376
P72 C86 1.834239
H73 C75 1.094105
C74 C82 1.399795
C74 C75 1.402166
C75 C76 1.396447
C76 C78 1.398435
C76 H77 1.094064
C78 C80 1.397368
C78 H79 1.094046
C80 H81 1.093972
C80 C82 1.396394
C82 H83 1.089490
H84 C85 1.093126
C85 C92 1.397301
C85 C86 1.400523
C86 C88 1.399589
H87 C88 1.094629
C88 C89 1.395250
C89 H90 1.093865
C89 C91 1.397875
C91 C92 1.398213
C91 H94 1.094022
C92 H93 1.093960
C96 H97 1.102474
C96 H99 1.103837
C96 H98 1.101801

Solvation input

CPCM Dielectric -0.03564389Eh

Parameters:
Epsilon 12.4700
Refrac 1.3878
Epsilon function type CPCM

Radii (Å):
Ir 2.4000
C 2.0400
H 1.3200
O 1.8240
N 1.8600
Fe 2.4000
P 2.1600

Total SCF energy

Value Units
Total Energy -3507.94885742 Eh
Nuclear Repulsion 8185.88967191 Eh
Electronic Energy -11693.83852934 Eh
One Electron Energy -21153.82235978 Eh
Two Electron Energy 9459.98383044 Eh
Potential Energy -6920.68691256 Eh
Kinetic Energy 3412.73805514 Eh
Virial Ratio 2.02789866
Dispersion correction -0.335840053 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 136.55261 -139.87476 -3.32215
y -39.98997 39.31817 -0.67180
z 189.16806 -187.10627 2.06179
μ [Debye] 10.08392

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3507.94885742 Eh
Final Single Point Energy -3508.28787297
CPCM Dielectric -0.03564389 Eh
Nuclear Repulsion 8185.88967191 Eh
Zero point vibrational energy 0.84604634 Eh
Dispersion correction -0.335840053 Eh
Total enthalpy -3507.39384203 Eh
Final Gibbs free energy -3507.51252877 Eh

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