GENERAL INFO

Title: /R_Me/transP-H_Re_S/Prod_wB97X-D3BJ Prod_opt_wB97X-D3BJ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328197
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 P71 2.210676
Ir1 N43 2.149326
Ir1 C2 2.168233
Ir1 C14 2.108239
Ir1 O15 2.103256
C2 C3 1.529570
C2 C14 1.436050
C2 C4 1.528412
C3 H94 1.108780
C3 H42 1.097617
C3 C5 1.529175
C4 H13 1.101129
C4 C7 1.531086
C4 H12 1.097601
C5 C96 1.527915
C5 H95 1.101364
C5 C6 1.549197
C6 H9 1.102157
C6 C7 1.534540
C6 H8 1.104276
C7 H11 1.103100
C7 H10 1.103332
C14 C16 1.509717
C14 O15 1.328301
C16 C17 1.416925
C16 C21 1.404491
C17 C22 1.518374
C17 C18 1.403708
C18 C23 1.515246
C18 C19 1.414567
C19 C20 1.405208
C19 C24 1.515010
C20 C25 1.515210
C20 C21 1.416551
C21 C26 1.508195
C22 H27 1.096039
C22 H28 1.099493
C22 H29 1.102488
C23 H41 1.100263
C23 H39 1.096082
C23 H40 1.104002
C24 H37 1.094690
C24 H36 1.101593
C24 H38 1.102736
C25 H33 1.101419
C25 H34 1.102661
C25 H35 1.094785
C26 H32 1.099631
C26 H31 1.095599
C26 H30 1.103009
N43 H44 1.021793
N43 C46 1.483923
N43 H45 1.020760
C46 C52 1.504701
C46 H47 1.103031
C46 C48 1.527256
C48 H51 1.100532
C48 H49 1.101661
C48 H50 1.100477
C52 Fe55 2.035060
C52 C53 1.427249
C52 C63 1.437678
C53 Fe55 2.038834
C53 H54 1.090461
C53 C65 1.426501
Fe55 C56 2.055736
Fe55 C68 2.052114
Fe55 C65 2.047040
Fe55 C69 2.046736
Fe55 C60 2.043401
Fe55 C58 2.050337
Fe55 C62 2.041254
Fe55 C63 2.052642
C56 C68 1.428140
C56 H57 1.089209
C56 C58 1.427682
C58 H59 1.090560
C58 C60 1.427710
C60 C69 1.428266
C60 H61 1.090214
C62 H64 1.089225
C62 C63 1.433233
C62 C65 1.423118
C63 P71 1.824843
C65 H66 1.090015
H67 C68 1.088543
C68 C69 1.426066
C69 H70 1.090232
P71 C73 1.838988
P71 C85 1.841976
H72 C74 1.093441
C73 C81 1.401827
C73 C74 1.401809
C74 C75 1.396125
C75 C77 1.397882
C75 H76 1.093944
C77 H78 1.093919
C77 C79 1.396604
C79 C81 1.397257
C79 H80 1.093901
C81 H82 1.093633
H83 C84 1.092898
C84 C85 1.402444
C84 C91 1.396302
C85 C87 1.399220
H86 C87 1.094212
C87 C88 1.396854
C88 H89 1.093994
C88 C90 1.396887
C90 H93 1.094034
C90 C91 1.398754
C91 H92 1.093949
C96 H98 1.104053
C96 H99 1.103082
C96 H97 1.102831

Solvation input

CPCM Dielectric -0.03960504Eh

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 -3507.93839308 Eh
Nuclear Repulsion 8163.34755523 Eh
Electronic Energy -11671.28594830 Eh
One Electron Energy -21108.48301764 Eh
Two Electron Energy 9437.19706933 Eh
Potential Energy -6920.54730722 Eh
Kinetic Energy 3412.60891415 Eh
Virial Ratio 2.02793449
Dispersion correction -0.332335435 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 35.25173 -38.03245 -2.78072
y -37.28892 38.16230 0.87338
z 137.73305 -135.98982 1.74324
μ [Debye] 8.63242

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3507.93839308 Eh
Final Single Point Energy -3508.30261095
CPCM Dielectric -0.03960504 Eh
Nuclear Repulsion 8163.34755523 Eh
Zero point vibrational energy 0.84728667 Eh
Dispersion correction -0.332335435 Eh
Total enthalpy -3507.40755688 Eh
Final Gibbs free energy -3507.52635052 Eh

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