GENERAL INFO

Title: /R_Me/transP-H_Re_R/HAT_TS_wB97X-D3BJ HAT_TS_opt_wB97X-D3BJ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328215
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 H43 1.620837
Ir1 P72 2.309201
Ir1 N44 2.168189
Ir1 C3 2.141013
Ir1 C2 2.152546
C2 C15 1.494456
C2 C4 1.539767
C2 C3 1.467201
C3 C5 1.528720
C3 H95 1.096321
C4 H14 1.097828
C4 C8 1.532204
C4 H13 1.096979
C5 C6 1.526764
C5 C96 1.527462
C5 H7 1.107929
C6 H10 1.103988
C6 H9 1.103708
C6 C8 1.525886
C8 H12 1.103427
C8 H11 1.103292
C15 C17 1.521204
C15 O16 1.229834
C17 C22 1.404536
C17 C18 1.408191
C18 C23 1.514774
C18 C19 1.406384
C19 C24 1.515068
C19 C20 1.411134
C20 C21 1.406681
C20 C25 1.515499
C21 C22 1.409945
C21 C26 1.514167
C22 C27 1.510343
C23 H29 1.100427
C23 H30 1.102172
C23 H28 1.097145
C24 H40 1.096624
C24 H42 1.099949
C24 H41 1.104096
C25 H37 1.098162
C25 H39 1.104211
C25 H38 1.098106
C26 H34 1.104404
C26 H35 1.100432
C26 H36 1.096233
C27 H31 1.099440
C27 H32 1.092506
C27 H33 1.103401
N44 H46 1.021363
N44 H45 1.018519
N44 C47 1.482521
C47 C53 1.503013
C47 C49 1.525786
C47 H48 1.103475
C49 H52 1.100609
C49 H50 1.101137
C49 H51 1.099907
C53 C64 1.436090
C53 C54 1.426848
C53 Fe56 2.035414
C54 C66 1.426514
C54 H55 1.090406
C54 Fe56 2.041385
Fe56 C64 2.043444
Fe56 C59 2.049410
Fe56 C57 2.053058
Fe56 C61 2.043459
Fe56 C70 2.046057
Fe56 C69 2.050163
Fe56 C66 2.048348
Fe56 C63 2.039034
C57 C59 1.427910
C57 C69 1.428436
C57 H58 1.089335
C59 C61 1.427891
C59 H60 1.090592
C61 C70 1.428255
C61 H62 1.090190
C63 C64 1.434087
C63 C66 1.422706
C63 H65 1.089016
C64 P72 1.817906
C66 H67 1.090018
H68 C69 1.089067
C69 C70 1.426451
C70 H71 1.090216
P72 C86 1.832280
P72 C74 1.832562
H73 C75 1.093926
C74 C75 1.401826
C74 C82 1.399527
C75 C76 1.396672
C76 C78 1.398241
C76 H77 1.093993
C78 C80 1.397438
C78 H79 1.093978
C80 C82 1.395655
C80 H81 1.094250
C82 H83 1.089153
H84 C85 1.093136
C85 C92 1.396513
C85 C86 1.401133
C86 C88 1.399204
H87 C88 1.094997
C88 C89 1.395898
C89 H90 1.093789
C89 C91 1.397242
C91 C92 1.398734
C91 H94 1.094004
C92 H93 1.093909
C96 H97 1.102646
C96 H99 1.102301
C96 H98 1.102172

Solvation input

CPCM Dielectric -0.03625848Eh

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 -3507.94281400 Eh
Nuclear Repulsion 8180.80572163 Eh
Electronic Energy -11688.74853563 Eh
One Electron Energy -21143.22620361 Eh
Two Electron Energy 9454.47766798 Eh
Potential Energy -6920.59471282 Eh
Kinetic Energy 3412.65189882 Eh
Virial Ratio 2.02792283
Dispersion correction -0.335845429 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 152.10033 -154.90005 -2.79972
y -34.21938 33.34826 -0.87112
z 209.25444 -206.65136 2.60308
μ [Debye] 9.96610

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3507.942814 Eh
Final Single Point Energy -3508.27849855
CPCM Dielectric -0.03625848 Eh
Nuclear Repulsion 8180.80572163 Eh
Zero point vibrational energy 0.84269288 Eh
Dispersion correction -0.335845429 Eh
Total enthalpy -3507.38820249 Eh
Final Gibbs free energy -3507.50635161 Eh

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