GENERAL INFO

Title: /R_Bu/transP-H_Re_S/HAT_TS_wB97X-D3BJ HAT_TS_opt_wB97X-D3BJ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328151
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 N43 2.169520
Ir1 H42 1.621940
Ir1 P71 2.311155
Ir1 C3 2.139961
Ir1 C2 2.154092
C2 C14 1.491907
C2 C4 1.537533
C2 C3 1.467341
C3 C5 1.533025
C3 H94 1.094769
C4 H13 1.097622
C4 H12 1.096399
C4 C7 1.530689
C5 C6 1.532279
C5 H95 1.103645
C5 C96 1.541265
C6 H8 1.103247
C6 H9 1.102891
C6 C7 1.526325
C7 H11 1.103468
C7 H10 1.102429
C14 O15 1.230065
C14 C16 1.520997
C16 C21 1.403480
C16 C17 1.407309
C17 C18 1.406664
C17 C22 1.514871
C18 C19 1.411282
C18 C23 1.514984
C19 C20 1.407195
C19 C24 1.515376
C20 C25 1.514639
C20 C21 1.409316
C21 C26 1.510503
C22 H29 1.101888
C22 H28 1.100791
C22 H27 1.096925
C23 H40 1.103837
C23 H41 1.100573
C23 H39 1.096355
C24 H38 1.104260
C24 H37 1.097701
C24 H36 1.098541
C25 H35 1.096447
C25 H33 1.104621
C25 H34 1.100098
C26 H32 1.103493
C26 H31 1.094496
C26 H30 1.098729
N43 H45 1.021493
N43 H44 1.018536
N43 C46 1.482225
C46 H47 1.103498
C46 C52 1.503870
C46 C48 1.525790
C48 H49 1.101512
C48 H50 1.099608
C48 H51 1.100563
C52 C53 1.426800
C52 C63 1.436214
C52 Fe55 2.037314
C53 C65 1.426708
C53 H54 1.090449
C53 Fe55 2.039854
Fe55 C60 2.043012
Fe55 C69 2.047273
Fe55 C68 2.052784
Fe55 C58 2.048990
Fe55 C56 2.054657
Fe55 C62 2.039891
Fe55 C65 2.047460
Fe55 C63 2.048513
C56 C58 1.427671
C56 H57 1.089192
C56 C68 1.428393
C58 H59 1.090505
C58 C60 1.427813
C60 H61 1.090206
C60 C69 1.428349
C62 H64 1.089312
C62 C63 1.434036
C62 C65 1.422631
C63 P71 1.819491
C65 H66 1.090016
H67 C68 1.088714
C68 C69 1.425947
C69 H70 1.090215
P71 C85 1.833245
P71 C73 1.831710
H72 C74 1.093755
C73 C74 1.401796
C73 C81 1.399779
C74 C75 1.396689
C75 C77 1.398069
C75 H76 1.093975
C77 H78 1.093967
C77 C79 1.397511
C79 H80 1.094235
C79 C81 1.395516
C81 H82 1.089250
H83 C84 1.093102
C84 C85 1.400623
C84 C91 1.396883
C85 C87 1.399554
H86 C87 1.094992
C87 C88 1.395578
C88 H89 1.093817
C88 C90 1.397585
C90 C91 1.398458
C90 H93 1.093986
C91 H92 1.093904
C96 H97 1.104155
C96 H98 1.104809
C96 C99 1.529084
C99 H101 1.104476
C99 H100 1.105700
C99 C102 1.529145
C102 H104 1.105035
C102 H103 1.104909
C102 C105 1.527980
C105 H106 1.101906
C105 H108 1.103013
C105 H107 1.103031

Solvation input

CPCM Dielectric -0.03685009Eh

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 -3625.85599008 Eh
Nuclear Repulsion 8857.14480641 Eh
Electronic Energy -12483.00079649 Eh
One Electron Energy -22651.48991804 Eh
Two Electron Energy 10168.48912155 Eh
Potential Energy -7154.74416710 Eh
Kinetic Energy 3528.88817702 Eh
Virial Ratio 2.02747829
Dispersion correction -0.351834939 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 161.22414 -164.10698 -2.88284
y -24.38197 23.58972 -0.79225
z 135.79602 -133.13111 2.66491
μ [Debye] 10.17995

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3625.85599008 Eh
Final Single Point Energy -3626.20792386
CPCM Dielectric -0.03685009 Eh
Nuclear Repulsion 8857.14480641 Eh
Zero point vibrational energy 0.92897914 Eh
Dispersion correction -0.351834939 Eh
Total enthalpy -3625.22701391 Eh
Final Gibbs free energy -3625.35376574 Eh

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