GENERAL INFO

Title: /R_Bu/transP-H_Si_R/Int_wB97X-D3BJ Int_opt_wB97X-D3BJ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328127
Program: Orca 5.0.3 - RELEASE
Author: Skjelstad, Bastian Bjerkem
Formula: C46H57IrFeNOP
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 P42 2.196297
Ir1 N44 2.167564
Ir1 H43 1.828961
Ir1 C3 2.116324
Ir1 C2 2.342442
C2 C4 1.540807
C2 H43 1.190170
C2 H94 1.097898
C2 C3 1.518342
C3 C14 1.482625
C3 C5 1.538955
C4 H95 1.104068
C4 C96 1.540618
C4 C9 1.531623
C5 C6 1.532191
C5 H7 1.098763
C5 H8 1.097630
C6 H10 1.103086
C6 C9 1.527435
C6 H11 1.103189
C9 H12 1.101181
C9 H13 1.102093
C14 C16 1.518250
C14 O15 1.236768
C16 C21 1.406179
C16 C17 1.408193
C17 C22 1.513123
C17 C18 1.406107
C18 C19 1.410675
C18 C23 1.512505
C19 C24 1.513579
C19 C20 1.407379
C20 C21 1.410111
C20 C25 1.516380
C21 C26 1.516720
C22 H27 1.099011
C22 H29 1.103049
C22 H28 1.096445
C23 H41 1.102667
C23 H39 1.095247
C23 H40 1.101385
C24 H37 1.095673
C24 H36 1.102346
C24 H38 1.102532
C25 H35 1.102903
C25 H33 1.101150
C25 H34 1.095959
C26 H32 1.101431
C26 H30 1.101363
C26 H31 1.096784
P42 C73 1.839450
P42 C64 1.818143
P42 C85 1.844844
N44 H45 1.021222
N44 C47 1.481282
N44 H46 1.020405
C47 H48 1.103845
C47 C49 1.526224
C47 C53 1.503645
C49 H51 1.100064
C49 H52 1.100520
C49 H50 1.101742
C53 C64 1.436198
C53 C54 1.427041
C53 Fe56 2.038645
C54 H55 1.090401
C54 C66 1.426278
C54 Fe56 2.046030
Fe56 C57 2.050621
Fe56 C59 2.051419
Fe56 C61 2.045513
Fe56 C69 2.046437
Fe56 C70 2.044858
Fe56 C63 2.033179
Fe56 C66 2.046677
Fe56 C64 2.039781
C57 C59 1.428893
C57 H58 1.089632
C57 C69 1.428551
C59 H60 1.090927
C59 C61 1.427957
C61 H62 1.090136
C61 C70 1.427906
C63 C66 1.423577
C63 C64 1.434296
C63 H65 1.088596
C66 H67 1.090063
H68 C69 1.089437
C69 C70 1.426957
C70 H71 1.090207
H72 C74 1.092507
C73 C81 1.401823
C73 C74 1.399739
C74 C75 1.398215
C75 C77 1.396212
C75 H76 1.094106
C77 C79 1.397989
C77 H78 1.093804
C79 C81 1.393853
C79 H80 1.093657
C81 H82 1.093726
H83 C84 1.093353
C84 C91 1.396981
C84 C85 1.401931
C85 C87 1.398684
H86 C87 1.093063
C87 C88 1.396229
C88 H89 1.094164
C88 C90 1.397302
C90 H93 1.094130
C90 C91 1.398712
C91 H92 1.094052
C96 H97 1.104339
C96 C99 1.527529
C96 H98 1.104235
C99 H100 1.106189
C99 C102 1.529849
C99 H101 1.103876
C102 C105 1.527921
C102 H103 1.104815
C102 H104 1.105027
C105 H107 1.103026
C105 H106 1.101888
C105 H108 1.102985

Solvation input

CPCM Dielectric -0.03163766Eh

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 -3625.86034153 Eh
Nuclear Repulsion 8842.99350254 Eh
Electronic Energy -12468.85384406 Eh
One Electron Energy -22623.38525588 Eh
Two Electron Energy 10154.53141181 Eh
Potential Energy -7154.78212348 Eh
Kinetic Energy 3528.92178195 Eh
Virial Ratio 2.02746974
Dispersion correction -0.352836904 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -35.25401 32.48675 -2.76726
y -33.50419 33.37177 -0.13242
z -190.28369 191.92672 1.64303
μ [Debye] 8.18712

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3625.86034153 Eh
Final Single Point Energy -3626.21583452
CPCM Dielectric -0.03163766 Eh
Nuclear Repulsion 8842.99350254 Eh
Zero point vibrational energy 0.93248436 Eh
Dispersion correction -0.352836904 Eh
Total enthalpy -3625.23148319 Eh
Final Gibbs free energy -3625.35804066 Eh

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