GENERAL INFO

Title: /R_Me/transP-H_Si_S/Int_wB97X-D3BJ Int_opt_wB97X-D3BJ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328179
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 C2 2.343695
Ir1 H44 1.830764
Ir1 C3 2.112597
Ir1 P43 2.195121
Ir1 N45 2.168503
C2 C4 1.541008
C2 H95 1.098853
C2 H44 1.191606
C2 C3 1.517671
C3 C5 1.535736
C3 C15 1.482383
C4 C9 1.529472
C4 H14 1.105174
C4 C96 1.528542
C5 H8 1.098452
C5 H7 1.098722
C5 C6 1.530096
C6 C9 1.526555
C6 H10 1.104779
C6 H11 1.103217
C9 H13 1.102685
C9 H12 1.103321
C15 O16 1.237121
C15 C17 1.518248
C17 C22 1.406181
C17 C18 1.408365
C18 C23 1.512906
C18 C19 1.405995
C19 C20 1.410609
C19 C24 1.512551
C20 C21 1.407372
C20 C25 1.513576
C21 C22 1.410215
C21 C26 1.516362
C22 C27 1.516870
C23 H30 1.103047
C23 H28 1.099389
C23 H29 1.096548
C24 H41 1.101418
C24 H42 1.102596
C24 H40 1.095339
C25 H37 1.102250
C25 H39 1.102634
C25 H38 1.095699
C26 H36 1.102902
C26 H35 1.095965
C26 H34 1.101199
C27 H33 1.101451
C27 H32 1.097189
C27 H31 1.101428
P43 C65 1.817753
P43 C74 1.838999
P43 C86 1.843993
N45 C48 1.481042
N45 H47 1.020407
N45 H46 1.021191
C48 H49 1.103873
C48 C50 1.526204
C48 C54 1.503846
C50 H52 1.099929
C50 H53 1.100505
C50 H51 1.101791
C54 C65 1.436246
C54 C55 1.427165
C54 Fe57 2.038333
C55 H56 1.090419
C55 C67 1.426351
C55 Fe57 2.046138
Fe57 C60 2.051108
Fe57 C58 2.050310
Fe57 C62 2.045753
Fe57 C71 2.045145
Fe57 C70 2.046203
Fe57 C65 2.039793
Fe57 C67 2.047175
Fe57 C64 2.033721
C58 C60 1.428879
C58 H59 1.089709
C58 C70 1.428657
C60 H61 1.090895
C60 C62 1.427957
C62 H63 1.090139
C62 C71 1.427810
C64 C65 1.434227
C64 H66 1.088680
C64 C67 1.423571
C67 H68 1.090051
H69 C70 1.089303
C70 C71 1.426827
C71 H72 1.090197
H73 C75 1.092536
C74 C82 1.401811
C74 C75 1.399709
C75 C76 1.398213
C76 H77 1.094112
C76 C78 1.396239
C78 H79 1.093834
C78 C80 1.397989
C80 C82 1.393874
C80 H81 1.093655
C82 H83 1.093732
H84 C85 1.093426
C85 C92 1.397085
C85 C86 1.401793
C86 C88 1.398446
H87 C88 1.093080
C88 C89 1.396075
C89 H90 1.094195
C89 C91 1.397360
C91 H94 1.094142
C91 C92 1.398758
C92 H93 1.094051
C96 H99 1.103932
C96 H97 1.101928
C96 H98 1.102603

Solvation input

CPCM Dielectric -0.03120731Eh

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
P 2.1600
N 1.8600
Fe 2.4000

Total SCF energy

Value Units
Total Energy -3507.94709409 Eh
Nuclear Repulsion 8205.74240887 Eh
Electronic Energy -11713.68950296 Eh
One Electron Energy -21193.30198557 Eh
Two Electron Energy 9479.61248261 Eh
Potential Energy -6920.64783033 Eh
Kinetic Energy 3412.70073623 Eh
Virial Ratio 2.02790938
Dispersion correction -0.336988331 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -116.22344 113.52925 -2.69419
y 28.85414 -29.04084 -0.18671
z -181.61479 183.36170 1.74690
μ [Debye] 8.17543

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3507.94709409 Eh
Final Single Point Energy -3508.28690581
CPCM Dielectric -0.03120731 Eh
Nuclear Repulsion 8205.74240887 Eh
Zero point vibrational energy 0.84632881 Eh
Dispersion correction -0.336988331 Eh
Total enthalpy -3507.39283463 Eh
Final Gibbs free energy -3507.51099651 Eh

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