GENERAL INFO

Title: /R_Bu/transP-H_Si_S/CC_TS_wB97X-D3BJ CC_TS_opt_wB97X-D3BJ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328116
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 C3 2.106633
Ir1 N45 2.165586
Ir1 P43 2.156968
C2 C3 1.531716
C2 H95 1.102371
C2 C4 1.548513
C2 H44 1.146818
C3 C15 1.467990
C3 C5 1.525455
C4 H14 1.104293
C4 C96 1.535028
C4 C9 1.540973
C5 C6 1.530143
C5 H7 1.099379
C5 H8 1.100470
C6 H10 1.103952
C6 C9 1.525890
C6 H11 1.103119
C9 H12 1.102054
C9 H13 1.101356
C15 C17 1.518028
C15 O16 1.254851
C17 C22 1.410711
C17 C18 1.406800
C18 C23 1.508757
C18 C19 1.408284
C19 C20 1.407006
C19 C24 1.514471
C20 C21 1.409635
C20 C25 1.515022
C21 C22 1.407890
C21 C26 1.515176
C22 C27 1.516614
C23 H28 1.099583
C23 H30 1.103623
C23 H29 1.098423
C24 H42 1.097965
C24 H40 1.098634
C24 H41 1.103273
C25 H37 1.097916
C25 H38 1.098608
C25 H39 1.104459
C26 H36 1.101707
C26 H35 1.095835
C26 H34 1.103145
C27 H32 1.096321
C27 H33 1.101414
C27 H31 1.101238
P43 C74 1.840539
P43 C65 1.817716
P43 C86 1.844161
N45 H46 1.022361
N45 C48 1.481154
N45 H47 1.020617
C48 C50 1.525141
C48 H49 1.103787
C48 C54 1.503552
C50 H51 1.101957
C50 H52 1.098223
C50 H53 1.100281
C54 C65 1.436585
C54 Fe57 2.033978
C54 C55 1.427588
C55 H56 1.090462
C55 C67 1.426202
C55 Fe57 2.044409
Fe57 C67 2.047130
Fe57 C64 2.034093
Fe57 C65 2.038016
Fe57 C60 2.050438
Fe57 C71 2.045430
Fe57 C62 2.046403
Fe57 C70 2.044244
Fe57 C58 2.046749
C58 C60 1.428755
C58 C70 1.428673
C58 H59 1.088810
C60 H61 1.090890
C60 C62 1.428063
C62 H63 1.090139
C62 C71 1.427684
C64 C67 1.423847
C64 H66 1.088753
C64 C65 1.434226
C67 H68 1.090065
H69 C70 1.089124
C70 C71 1.427322
C71 H72 1.090188
H73 C75 1.092719
C74 C82 1.402229
C74 C75 1.399633
C75 C76 1.398657
C76 H77 1.094172
C76 C78 1.396272
C78 C80 1.398785
C78 H79 1.094052
C80 H81 1.093780
C80 C82 1.393711
C82 H83 1.093316
H84 C85 1.093671
C85 C92 1.397284
C85 C86 1.401863
C86 C88 1.397339
H87 C88 1.091228
C88 C89 1.395971
C89 H90 1.094329
C89 C91 1.397437
C91 H94 1.094115
C91 C92 1.398699
C92 H93 1.094091
C96 H97 1.105197
C96 C99 1.526986
C96 H98 1.104892
C99 C102 1.529931
C99 H100 1.103941
C99 H101 1.106146
C102 H104 1.104915
C102 C105 1.527804
C102 H103 1.104951
C105 H108 1.103035
C105 H106 1.101901
C105 H107 1.103025

Solvation input

CPCM Dielectric -0.03176387Eh

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 -3625.86137876 Eh
Nuclear Repulsion 8992.86028155 Eh
Electronic Energy -12618.72166031 Eh
One Electron Energy -22922.75719400 Eh
Two Electron Energy 10304.03553369 Eh
Potential Energy -7154.81206875 Eh
Kinetic Energy 3528.95068999 Eh
Virial Ratio 2.02746162
Dispersion correction -0.356513518 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -127.07141 124.91119 -2.16022
y -41.09540 41.27934 0.18394
z -105.34804 107.36541 2.01737
μ [Debye] 7.52739

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3625.86137876 Eh
Final Single Point Energy -3626.21788917
CPCM Dielectric -0.03176387 Eh
Nuclear Repulsion 8992.86028155 Eh
Zero point vibrational energy 0.93193666 Eh
Dispersion correction -0.356513518 Eh
Total enthalpy -3625.23451136 Eh
Final Gibbs free energy -3625.35988337 Eh

Report data Creative Commons License
This HTML file Creative Commons License