GENERAL INFO

Title: /R_Bu/transP-H_Si_R/TS_B97-3c transP-H_Si_R_TS_B97-3c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328139
Program: Orca 5.0.3 - RELEASE
Author: Skjelstad, Bastian Bjerkem
Formula: C46H57IrFeNOP
Calculation type: Geometry optimization TS
Method: DFT ( b97-3c )

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 P42 2.237632
Ir1 C2 2.208205
Ir1 N44 2.173836
Ir1 C3 2.135185
Ir1 H43 1.659281
C2 C4 1.522379
C2 C3 1.454967
C2 H94 1.083918
C3 C5 1.523838
C3 C14 1.496702
C4 C96 1.535765
C4 C9 1.524561
C4 H95 1.093193
C5 C6 1.520318
C5 H7 1.085128
C5 H8 1.084572
C6 C9 1.518489
C6 H10 1.092286
C6 H11 1.091826
C9 H12 1.089470
C9 H13 1.089003
C14 C16 1.505858
C14 O15 1.231959
C16 C17 1.399353
C16 C21 1.398614
C17 C22 1.497572
C17 C18 1.396318
C18 C23 1.501590
C18 C19 1.399175
C19 C24 1.502518
C19 C20 1.400003
C20 C25 1.503372
C20 C21 1.400798
C21 C26 1.505034
C22 H29 1.091357
C22 H27 1.088391
C22 H28 1.086284
C23 H40 1.091050
C23 H41 1.086412
C23 H39 1.086167
C24 H38 1.093366
C24 H36 1.086493
C24 H37 1.086362
C25 H33 1.092732
C25 H35 1.089341
C25 H34 1.083766
C26 H32 1.090349
C26 H30 1.090218
C26 H31 1.084451
P42 C85 1.851624
P42 C73 1.844114
P42 C64 1.821912
N44 C47 1.486461
N44 H46 1.013248
N44 H45 1.010910
C47 C49 1.516399
C47 C53 1.487973
C47 H48 1.095414
C49 H50 1.089525
C49 H52 1.088256
C49 H51 1.084156
C53 Fe56 2.018707
C53 C64 1.432831
C53 C54 1.423712
C54 Fe56 2.021284
C54 C66 1.419451
C54 H55 1.078153
Fe56 C57 2.042750
Fe56 C59 2.042476
Fe56 C69 2.034568
Fe56 C64 2.034509
Fe56 C61 2.031471
Fe56 C70 2.029509
Fe56 C66 2.024352
Fe56 C63 2.014627
C57 C69 1.421165
C57 C59 1.421079
C57 H58 1.075867
C59 C61 1.421237
C59 H60 1.078151
C61 C70 1.421715
C61 H62 1.077223
C63 C64 1.427563
C63 C66 1.417926
C63 H65 1.075523
C66 H67 1.077323
H68 C69 1.075658
C69 C70 1.420153
C70 H71 1.077144
H72 C74 1.080455
C73 C81 1.393984
C73 C74 1.392216
C74 C75 1.387918
C75 C77 1.386946
C75 H76 1.082441
C77 C79 1.387698
C77 H78 1.082141
C79 C81 1.384202
C79 H80 1.081125
C81 H82 1.079111
H83 C84 1.080667
C84 C85 1.392850
C84 C91 1.387997
C85 C87 1.390605
H86 C87 1.083008
C87 C88 1.385668
C88 C90 1.388529
C88 H89 1.082228
C90 C91 1.388653
C90 H93 1.082281
C91 H92 1.082249
C96 C99 1.519765
C96 H97 1.092674
C96 H98 1.092368
C99 C102 1.521429
C99 H100 1.094760
C99 H101 1.091923
C102 C105 1.519180
C102 H104 1.093186
C102 H103 1.093103
C105 H107 1.090678
C105 H108 1.090609
C105 H106 1.089671

Total SCF energy

Value Units
Total Energy -3625.58247038 Eh
Nuclear Repulsion 8913.88222220 Eh
Electronic Energy -12539.46469258 Eh
One Electron Energy -22771.15692867 Eh
Two Electron Energy 10231.69223609 Eh
Potential Energy -7173.27284277 Eh
Kinetic Energy 3547.69037238 Eh
Virial Ratio 2.02195572
Dispersion correction -0.403952793 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -62.43311 60.21026 -2.22285
y -17.03457 17.15078 0.11621
z -193.13365 194.15864 1.02499
μ [Debye] 6.22880

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3625.58247038 Eh
Final Single Point Energy -3626.33227801
Nuclear Repulsion 8913.8822222 Eh
Zero point vibrational energy 0.9082035 Eh
Dispersion correction -0.403952793 Eh
Total enthalpy -3625.37096137 Eh
Final Gibbs free energy -3625.50027802 Eh

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