GENERAL INFO

Title: /R_Bu/transP-H_Si_R/HAT_TS_wB97X-D3BJ HAT_TS_opt_wB97X-D3BJ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328135
Program: Orca 5.0.3 - RELEASE
Author: Skjelstad, Bastian Bjerkem
Formula: C46H57IrFeNOP
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 H43 1.644149
Ir1 C3 2.130668
Ir1 C2 2.169877
Ir1 N44 2.173444
Ir1 P42 2.294813
C2 C4 1.532173
C2 H94 1.094348
C2 C3 1.465077
C3 C14 1.492303
C3 C5 1.535430
C4 H95 1.103380
C4 C96 1.542505
C4 C9 1.533377
C5 C6 1.529850
C5 H7 1.096892
C5 H8 1.097101
C6 H10 1.103838
C6 C9 1.528200
C6 H11 1.103208
C9 H12 1.100947
C9 H13 1.101172
C14 O15 1.231489
C14 C16 1.517249
C16 C21 1.402677
C16 C17 1.411141
C17 C22 1.513287
C17 C18 1.403668
C18 C19 1.412845
C18 C23 1.512865
C19 C24 1.513197
C19 C20 1.405701
C20 C21 1.411862
C20 C25 1.516382
C21 C26 1.517546
C22 H27 1.099873
C22 H29 1.102256
C22 H28 1.095325
C23 H41 1.103341
C23 H39 1.095247
C23 H40 1.099928
C24 H37 1.095678
C24 H36 1.102946
C24 H38 1.102095
C25 H35 1.103009
C25 H34 1.096155
C25 H33 1.101025
C26 H32 1.101594
C26 H30 1.101410
C26 H31 1.097925
P42 C85 1.843529
P42 C64 1.816893
P42 C73 1.843184
N44 H45 1.018692
N44 H46 1.020760
N44 C47 1.481396
C47 C53 1.503523
C47 H48 1.103561
C47 C49 1.525251
C49 H51 1.098553
C49 H52 1.100472
C49 H50 1.101501
C53 C64 1.436668
C53 C54 1.427202
C53 Fe56 2.037211
C54 H55 1.090381
C54 Fe56 2.042978
C54 C66 1.426209
Fe56 C64 2.045169
Fe56 C66 2.047491
Fe56 C63 2.036199
Fe56 C57 2.053176
Fe56 C59 2.051471
Fe56 C61 2.044905
Fe56 C69 2.049423
Fe56 C70 2.046268
C57 H58 1.089309
C57 C59 1.428154
C57 C69 1.428279
C59 C61 1.427819
C59 H60 1.090719
C61 C70 1.428027
C61 H62 1.090167
C63 C64 1.434367
C63 H65 1.088799
C63 C66 1.422588
C66 H67 1.090023
H68 C69 1.089091
C69 C70 1.426384
C70 H71 1.090228
H72 C74 1.092817
C73 C81 1.402769
C73 C74 1.400032
C74 C75 1.397215
C75 H76 1.094000
C75 C77 1.395480
C77 H78 1.094010
C77 C79 1.396313
C79 C81 1.394237
C79 H80 1.093804
C81 H82 1.091089
H83 C84 1.092881
C84 C91 1.396564
C84 C85 1.402033
C85 C87 1.399000
H86 C87 1.094196
C87 C88 1.396508
C88 H89 1.094055
C88 C90 1.397000
C90 H93 1.094075
C90 C91 1.398832
C91 H92 1.093986
C96 H97 1.104411
C96 C99 1.527959
C96 H98 1.105167
C99 H100 1.106177
C99 C102 1.529869
C99 H101 1.103766
C102 C105 1.527965
C102 H103 1.104813
C102 H104 1.105027
C105 H108 1.103013
C105 H107 1.103027
C105 H106 1.101900

Solvation input

CPCM Dielectric -0.03284410Eh

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 -3625.85254506 Eh
Nuclear Repulsion 8881.30101932 Eh
Electronic Energy -12507.15356438 Eh
One Electron Energy -22699.70497238 Eh
Two Electron Energy 10192.55140800 Eh
Potential Energy -7154.74529030 Eh
Kinetic Energy 3528.89274524 Eh
Virial Ratio 2.02747598
Dispersion correction -0.355199950 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -63.82855 60.35134 -3.47721
y -7.61643 7.79876 0.18234
z -205.16682 206.23183 1.06501
μ [Debye] 9.25525

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3625.85254506 Eh
Final Single Point Energy -3626.20781331
CPCM Dielectric -0.0328441 Eh
Nuclear Repulsion 8881.30101932 Eh
Zero point vibrational energy 0.9294598 Eh
Dispersion correction -0.355199950 Eh
Total enthalpy -3625.22687572 Eh
Final Gibbs free energy -3625.35252676 Eh

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