GENERAL INFO

Title: /R_Bu/transP-H_Si_R/CC_TS_wB97X-D3BJ CC_TS_sp_wB97X-D3BJ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328131
Program: Orca 5.0.3 - RELEASE
Author: Skjelstad, Bastian Bjerkem
Formula: C46H57IrFeNOP
Calculation type: Single point
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 P42 2.160263
Ir1 N44 2.163796
Ir1 C3 2.123117
C2 C4 1.545194
C2 H43 1.154651
C2 H94 1.099286
C2 C3 1.530212
C3 C14 1.464834
C3 C5 1.530911
C4 C96 1.541259
C4 H95 1.104039
C4 C9 1.532664
C5 C6 1.531974
C5 H7 1.099744
C5 H8 1.098342
C6 H10 1.102795
C6 C9 1.527023
C6 H11 1.103036
C9 H12 1.101116
C9 H13 1.100975
C14 O15 1.255975
C14 C16 1.517199
C16 C21 1.410366
C16 C17 1.408540
C17 C22 1.509823
C17 C18 1.407148
C18 C19 1.408097
C18 C23 1.513773
C19 C24 1.514222
C19 C20 1.407854
C20 C21 1.409212
C20 C25 1.516090
C21 C26 1.516709
C22 H29 1.103355
C22 H27 1.098906
C22 H28 1.097635
C23 H41 1.100744
C23 H39 1.096274
C23 H40 1.102971
C24 H37 1.096908
C24 H36 1.099856
C24 H38 1.104359
C25 H35 1.101837
C25 H34 1.095653
C25 H33 1.102733
C26 H32 1.101371
C26 H31 1.095634
C26 H30 1.101147
P42 C73 1.841000
P42 C64 1.816947
P42 C85 1.844669
N44 C47 1.482021
N44 H46 1.020591
N44 H45 1.022699
C47 C53 1.503616
C47 H48 1.103773
C47 C49 1.525195
C49 H50 1.101944
C49 H51 1.098338
C49 H52 1.100304
C53 C64 1.436031
C53 C54 1.427649
C53 Fe56 2.033884
C54 H55 1.090435
C54 C66 1.426432
C54 Fe56 2.044204
Fe56 C57 2.047524
Fe56 C59 2.049498
Fe56 C61 2.045597
Fe56 C69 2.044991
Fe56 C70 2.045463
Fe56 C64 2.038608
Fe56 C66 2.047382
Fe56 C63 2.035333
C57 C59 1.428865
C57 H58 1.089828
C57 C69 1.428743
C59 H60 1.091006
C59 C61 1.428247
C61 H62 1.090148
C61 C70 1.427662
C63 C64 1.433880
C63 C66 1.423901
C63 H65 1.088845
C66 H67 1.090085
H68 C69 1.089074
C69 C70 1.427240
C70 H71 1.090198
H72 C74 1.092695
C73 C81 1.402202
C73 C74 1.399872
C74 C75 1.398665
C75 C77 1.396196
C75 H76 1.094159
C77 C79 1.398524
C77 H78 1.094018
C79 C81 1.393749
C79 H80 1.093802
C81 H82 1.093214
H83 C84 1.093595
C84 C91 1.397527
C84 C85 1.401571
C85 C87 1.398091
H86 C87 1.092950
C87 C88 1.395832
C88 H89 1.094222
C88 C90 1.397749
C90 C91 1.398404
C90 H93 1.094153
C91 H92 1.094096
C96 C99 1.527777
C96 H97 1.104365
C96 H98 1.104252
C99 C102 1.529877
C99 H100 1.106243
C99 H101 1.103830
C102 H103 1.104820
C102 C105 1.527957
C102 H104 1.105061
C105 H106 1.101902
C105 H107 1.103023
C105 H108 1.102995

Solvation input

CPCM Dielectric -0.03495090Eh

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 -3628.32679223 Eh
Nuclear Repulsion 8853.47391113 Eh
Electronic Energy -12481.80070336 Eh
One Electron Energy -22649.29640480 Eh
Two Electron Energy 10167.49570145 Eh
Potential Energy -7175.22315448 Eh
Kinetic Energy 3546.89636225 Eh
Virial Ratio 2.02295822
Dispersion correction -0.353269935 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -34.04660 31.56917 -2.47742
y -61.87178 61.84213 -0.02965
z -172.92480 174.53696 1.61215
μ [Debye] 7.51338

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3628.32679223 Eh
Final Single Point Energy -3628.68006216
CPCM Dielectric -0.0349509 Eh
Nuclear Repulsion 8853.47391113 Eh
Dispersion correction -0.353269935 Eh

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