GENERAL INFO

Title: /R_Me/transP-H_Re_S/CC_TS_wB97X-D3BJ CC_TS_opt_wB97X-D3BJ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328203
Program: Orca 5.0.3 - RELEASE
Author: Skjelstad, Bastian Bjerkem
Formula: C43H51IrFeNOP
Calculation type: Geometry optimization TS
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 N43 2.162562
Ir1 P71 2.164841
Ir1 C14 2.378471
Ir1 C2 2.120980
C2 C3 1.526232
C2 C4 1.526096
C2 C14 1.446796
C3 H94 1.103603
C3 H42 1.142513
C3 C5 1.544719
C4 H12 1.094693
C4 H13 1.099490
C4 C7 1.529572
C5 C96 1.534350
C5 C6 1.534051
C5 H95 1.101988
C6 H8 1.103148
C6 H9 1.104951
C6 C7 1.525799
C7 H10 1.103721
C7 H11 1.102646
C14 C16 1.519297
C14 O15 1.274248
C16 C17 1.414938
C16 C21 1.400535
C17 C18 1.405034
C17 C22 1.518256
C18 C23 1.514529
C18 C19 1.414144
C19 C24 1.514659
C19 C20 1.405404
C20 C21 1.413535
C20 C25 1.514793
C21 C26 1.504910
C22 H29 1.100942
C22 H28 1.102151
C22 H27 1.095736
C23 H41 1.101937
C23 H39 1.095556
C23 H40 1.102947
C24 H38 1.103517
C24 H37 1.095634
C24 H36 1.100578
C25 H33 1.103540
C25 H35 1.095601
C25 H34 1.100826
C26 H30 1.099457
C26 H31 1.097205
C26 H32 1.103739
N43 H45 1.021068
N43 H44 1.022099
N43 C46 1.484856
C46 C52 1.507202
C46 H47 1.103228
C46 C48 1.525784
C48 H49 1.102153
C48 H50 1.098923
C48 H51 1.100183
C52 Fe55 2.037067
C52 C63 1.436608
C52 C53 1.428025
C53 H54 1.090523
C53 C65 1.426979
C53 Fe55 2.032973
Fe55 C56 2.054359
Fe55 C69 2.049395
Fe55 C60 2.041746
Fe55 C68 2.056060
Fe55 C58 2.047083
Fe55 C63 2.063940
Fe55 C65 2.043605
Fe55 C62 2.043462
C56 C68 1.428674
C56 C58 1.427303
C56 H57 1.089131
C58 H59 1.090434
C58 C60 1.427736
C60 H61 1.090249
C60 C69 1.428394
C62 C63 1.433109
C62 C65 1.423863
C62 H64 1.089754
C63 P71 1.825590
C65 H66 1.090039
H67 C68 1.087879
C68 C69 1.425248
C69 H70 1.090264
P71 C85 1.847275
P71 C73 1.830954
H72 C74 1.093506
C73 C74 1.400320
C73 C81 1.402729
C74 C75 1.397419
C75 H76 1.093970
C75 C77 1.397370
C77 H78 1.093935
C77 C79 1.398166
C79 H80 1.093977
C79 C81 1.395345
C81 H82 1.093690
H83 C84 1.093060
C84 C85 1.401361
C84 C91 1.397452
C85 C87 1.399204
H86 C87 1.093909
C87 C88 1.395577
C88 C90 1.397633
C88 H89 1.093934
C90 H93 1.093989
C90 C91 1.397915
C91 H92 1.094017
C96 H97 1.101932
C96 H99 1.102499
C96 H98 1.102221

Solvation input

CPCM Dielectric -0.03880359Eh

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 -3507.93646429 Eh
Nuclear Repulsion 8141.90364876 Eh
Electronic Energy -11649.84011305 Eh
One Electron Energy -21065.81239932 Eh
Two Electron Energy 9415.97228627 Eh
Potential Energy -6920.57988700 Eh
Kinetic Energy 3412.64342271 Eh
Virial Ratio 2.02792353
Dispersion correction -0.334391232 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 81.26211 -84.41078 -3.14867
y -59.11205 58.99461 -0.11744
z 169.27352 -167.61064 1.66288
μ [Debye] 9.05575

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3507.93646429 Eh
Final Single Point Energy -3508.27071985
CPCM Dielectric -0.03880359 Eh
Nuclear Repulsion 8141.90364876 Eh
Zero point vibrational energy 0.84550392 Eh
Dispersion correction -0.334391232 Eh
Total enthalpy -3507.37733536 Eh
Final Gibbs free energy -3507.49557373 Eh

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