GENERAL INFO

Title: /R_Me/transP-H_Re_S/HAT_TS_wB97X-D3BJ HAT_TS_opt_wB97X-D3BJ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328205
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 P71 2.310859
Ir1 H42 1.622461
Ir1 N43 2.169087
Ir1 C3 2.142449
Ir1 C2 2.154106
C2 C14 1.492646
C2 C4 1.538293
C2 C3 1.467338
C3 C5 1.533181
C3 H94 1.095757
C4 H13 1.097700
C4 C7 1.531045
C4 H12 1.096530
C5 C6 1.532653
C5 H95 1.102982
C5 C96 1.535749
C6 H9 1.103044
C6 H8 1.103430
C6 C7 1.526781
C7 H11 1.103417
C7 H10 1.101951
C14 O15 1.229880
C14 C16 1.520772
C16 C21 1.403672
C16 C17 1.407223
C17 C22 1.514761
C17 C18 1.406774
C18 C23 1.514916
C18 C19 1.410998
C19 C20 1.407121
C19 C24 1.515528
C20 C21 1.409126
C20 C25 1.514469
C21 C26 1.510409
C22 H27 1.096912
C22 H29 1.101965
C22 H28 1.100687
C23 H41 1.100289
C23 H40 1.103954
C23 H39 1.096448
C24 H36 1.098091
C24 H38 1.104257
C24 H37 1.098199
C25 H33 1.104632
C25 H34 1.100221
C25 H35 1.096428
C26 H32 1.103516
C26 H31 1.094294
C26 H30 1.098826
N43 H45 1.021555
N43 H44 1.018488
N43 C46 1.482338
C46 C52 1.503772
C46 C48 1.525865
C46 H47 1.103509
C48 H50 1.099681
C48 H51 1.100588
C48 H49 1.101487
C52 C63 1.436226
C52 C53 1.426897
C52 Fe55 2.036621
C53 C65 1.426723
C53 H54 1.090438
C53 Fe55 2.040116
Fe55 C56 2.053684
Fe55 C68 2.051802
Fe55 C69 2.047203
Fe55 C60 2.043405
Fe55 C58 2.049519
Fe55 C63 2.048186
Fe55 C65 2.047576
Fe55 C62 2.039627
C56 C68 1.428467
C56 H57 1.089164
C56 C58 1.427639
C58 H59 1.090502
C58 C60 1.427796
C60 C69 1.428336
C60 H61 1.090203
C62 C63 1.433975
C62 C65 1.422741
C62 H64 1.089292
C63 P71 1.819566
C65 H66 1.090014
H67 C68 1.088776
C68 C69 1.426130
C69 H70 1.090224
P71 C85 1.832970
P71 C73 1.831924
H72 C74 1.093796
C73 C74 1.401795
C73 C81 1.399674
C74 C75 1.396646
C75 C77 1.398168
C75 H76 1.093972
C77 H78 1.093985
C77 C79 1.397436
C79 C81 1.395616
C79 H80 1.094198
C81 H82 1.089234
H83 C84 1.093081
C84 C85 1.400711
C84 C91 1.396838
C85 C87 1.399470
H86 C87 1.094958
C87 C88 1.395637
C88 H89 1.093796
C88 C90 1.397543
C90 C91 1.398478
C90 H93 1.093983
C91 H92 1.093913
C96 H98 1.101610
C96 H97 1.101879
C96 H99 1.102336

Solvation input

CPCM Dielectric -0.03661653Eh

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 -3507.93995626 Eh
Nuclear Repulsion 8174.74769993 Eh
Electronic Energy -11682.68765619 Eh
One Electron Energy -21131.05581103 Eh
Two Electron Energy 9448.36815484 Eh
Potential Energy -6920.56524888 Eh
Kinetic Energy 3412.62529262 Eh
Virial Ratio 2.02793001
Dispersion correction -0.335675918 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 153.25637 -156.15765 -2.90127
y -40.87202 40.22021 -0.65181
z 211.50340 -208.79051 2.71288
μ [Debye] 10.23116

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3507.93995626 Eh
Final Single Point Energy -3508.2757026
CPCM Dielectric -0.03661653 Eh
Nuclear Repulsion 8174.74769993 Eh
Zero point vibrational energy 0.84314095 Eh
Dispersion correction -0.335675918 Eh
Total enthalpy -3507.38492519 Eh
Final Gibbs free energy -3507.50306773 Eh

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