GENERAL INFO

Title: /R_Me/transP-H_Si_S/CC_TS_wB97X-D3BJ CC_TS_opt_wB97X-D3BJ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328183
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 N45 2.165033
Ir1 C3 2.113642
Ir1 P43 2.159000
C2 H44 1.153667
C2 H95 1.101273
C2 C4 1.547821
C2 C3 1.528909
C3 C5 1.526762
C3 C15 1.466168
C4 C9 1.534568
C4 H14 1.104254
C4 C96 1.529556
C5 H7 1.099509
C5 C6 1.530387
C5 H8 1.099986
C6 C9 1.525223
C6 H10 1.104134
C6 H11 1.103060
C9 H13 1.101433
C9 H12 1.103238
C15 C17 1.517240
C15 O16 1.256251
C17 C22 1.410262
C17 C18 1.408330
C18 C23 1.509659
C18 C19 1.407284
C19 C20 1.408052
C19 C24 1.513766
C20 C21 1.407906
C20 C25 1.514187
C21 C22 1.409083
C21 C26 1.515992
C22 C27 1.516781
C23 H30 1.103377
C23 H29 1.097714
C23 H28 1.099213
C24 H41 1.102972
C24 H42 1.100733
C24 H40 1.096291
C25 H37 1.099770
C25 H39 1.104379
C25 H38 1.096996
C26 H36 1.101780
C26 H34 1.102822
C26 H35 1.095696
C27 H33 1.101461
C27 H32 1.096217
C27 H31 1.101126
P43 C74 1.840662
P43 C65 1.816763
P43 C86 1.843880
N45 H46 1.022459
N45 C48 1.481752
N45 H47 1.020651
C48 H49 1.103819
C48 C54 1.503572
C48 C50 1.525090
C50 H52 1.098232
C50 H53 1.100289
C50 H51 1.101945
C54 Fe57 2.033115
C54 C65 1.436261
C54 C55 1.427709
C55 Fe57 2.044162
C55 H56 1.090417
C55 C67 1.426381
Fe57 C65 2.038191
Fe57 C67 2.047658
Fe57 C64 2.035388
Fe57 C70 2.045013
Fe57 C60 2.049756
Fe57 C58 2.047322
Fe57 C62 2.045982
Fe57 C71 2.045719
C58 C70 1.428707
C58 C60 1.428819
C58 H59 1.089663
C60 H61 1.090963
C60 C62 1.428212
C62 H63 1.090147
C62 C71 1.427634
C64 C65 1.433843
C64 C67 1.423901
C64 H66 1.088822
C67 H68 1.090078
H69 C70 1.089025
C70 C71 1.427291
C71 H72 1.090209
H73 C75 1.092769
C74 C82 1.402180
C74 C75 1.399768
C75 C76 1.398730
C76 C78 1.396204
C76 H77 1.094168
C78 C80 1.398624
C78 H79 1.094014
C80 H81 1.093817
C80 C82 1.393659
C82 H83 1.093335
H84 C85 1.093600
C85 C92 1.397375
C85 C86 1.401728
C86 C88 1.397725
H87 C88 1.092583
C88 C89 1.396007
C89 H90 1.094232
C89 C91 1.397544
C91 H94 1.094154
C91 C92 1.398508
C92 H93 1.094083
C96 H99 1.103609
C96 H97 1.102311
C96 H98 1.102420

Solvation input

CPCM Dielectric -0.03151841Eh

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 -3507.94644748 Eh
Nuclear Repulsion 8212.48820689 Eh
Electronic Energy -11720.43465437 Eh
One Electron Energy -21206.86893155 Eh
Two Electron Energy 9486.43427718 Eh
Potential Energy -6920.63516945 Eh
Kinetic Energy 3412.68872197 Eh
Virial Ratio 2.02791281
Dispersion correction -0.337809896 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -114.78473 112.45175 -2.33298
y 7.87985 -7.81006 0.06979
z -162.11722 163.75867 1.64145
μ [Debye] 7.25282

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3507.94644748 Eh
Final Single Point Energy -3508.28421881
CPCM Dielectric -0.03151841 Eh
Nuclear Repulsion 8212.48820689 Eh
Zero point vibrational energy 0.84585891 Eh
Dispersion correction -0.337809896 Eh
Total enthalpy -3507.39134883 Eh
Final Gibbs free energy -3507.50850137 Eh

Report data Creative Commons License
This HTML file Creative Commons License