GENERAL INFO

Title: /R_Bu/transP-H_Re_S/Scan_B97-3c transP-H_Re_S_Scan2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328153
Program: Orca 5.0.3 - RELEASE
Author: Skjelstad, Bastian Bjerkem
Formula: C46H57IrFeNOP
Calculation type: Geometry optimization Restricted
Method: DFT ( b97-3c Scan )

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 2.255794
Ir1 C3 2.175587
Ir1 C2 2.168347
Ir1 N43 2.168137
Ir1 H42 1.634258
C2 C4 1.528442
C2 C14 1.492641
C2 C3 1.455966
C3 C5 1.519365
C3 H94 1.082070
C4 C7 1.522099
C4 H13 1.085447
C4 H12 1.084997
C5 C96 1.535243
C5 C6 1.522440
C5 H95 1.094101
C6 C7 1.517163
C6 H8 1.092443
C6 H9 1.091134
C7 H11 1.092096
C7 H10 1.090167
C14 C16 1.509527
C14 O15 1.231345
C16 C17 1.398862
C16 C21 1.396865
C17 C22 1.502364
C17 C18 1.399161
C18 C23 1.503148
C18 C19 1.401266
C19 C24 1.503581
C19 C20 1.398899
C20 C25 1.502720
C20 C21 1.400270
C21 C26 1.496390
C22 H29 1.090644
C22 H28 1.089134
C22 H27 1.083298
C23 H40 1.092978
C23 H41 1.088484
C23 H39 1.084070
C24 H38 1.093258
C24 H37 1.086626
C24 H36 1.086067
C25 H33 1.093848
C25 H34 1.086888
C25 H35 1.085145
C26 H32 1.091926
C26 H30 1.086144
C26 H31 1.081592
N43 C46 1.487032
N43 H45 1.014509
N43 H44 1.009500
C46 C48 1.516938
C46 C52 1.488673
C46 H47 1.095217
C48 H49 1.089469
C48 H51 1.088875
C48 H50 1.086382
C52 Fe55 2.018346
C52 C63 1.433787
C52 C53 1.422960
C53 Fe55 2.018970
C53 C65 1.419470
C53 H54 1.078121
Fe55 C56 2.045113
Fe55 C58 2.040207
Fe55 C63 2.038669
Fe55 C68 2.038030
Fe55 C69 2.031144
Fe55 C60 2.029755
Fe55 C65 2.026130
Fe55 C62 2.020666
C56 C68 1.420931
C56 C58 1.420744
C56 H57 1.075852
C58 C60 1.421112
C58 H59 1.077943
C60 C69 1.422103
C60 H61 1.077277
C62 C63 1.427004
C62 C65 1.417476
C62 H64 1.075444
C63 P71 1.827371
C65 H66 1.077232
H67 C68 1.075543
C68 C69 1.419799
C69 H70 1.077115
P71 C85 1.839967
P71 C73 1.831913
H72 C74 1.081375
C73 C74 1.393676
C73 C81 1.391762
C74 C75 1.386902
C75 C77 1.388608
C75 H76 1.082213
C77 C79 1.387809
C77 H78 1.082155
C79 C81 1.385137
C79 H80 1.081520
C81 H82 1.076833
H83 C84 1.080973
C84 C85 1.391950
C84 C91 1.387681
C85 C87 1.391629
H86 C87 1.084023
C87 C88 1.385695
C88 C90 1.388471
C88 H89 1.081909
C90 C91 1.388768
C90 H93 1.082103
C91 H92 1.082221
C96 C99 1.520168
C96 H98 1.093092
C96 H97 1.091741
C99 C102 1.520565
C99 H100 1.093993
C99 H101 1.092753
C102 C105 1.519688
C102 H104 1.093635
C102 H103 1.093126
C105 H108 1.090785
C105 H107 1.090676
C105 H106 1.089895

Solvation input

CPCM Dielectric -0.03808302Eh

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

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -3625.61337877 Eh
Nuclear Repulsion 8861.10832592 Eh
Electronic Energy -12486.72170470 Eh
One Electron Energy -22667.22940055 Eh
Two Electron Energy 10180.50769585 Eh
Potential Energy -7173.31156301 Eh
Kinetic Energy 3547.69818423 Eh
Virial Ratio 2.02196218
Dispersion correction -0.400160028 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 167.18934 -170.17180 -2.98245
y -18.27293 17.15543 -1.11750
z 127.78750 -125.43115 2.35635
μ [Debye] 10.07021

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3625.61337877 Eh
Final Single Point Energy -3626.35935236
CPCM Dielectric -0.03808302 Eh
Nuclear Repulsion 8861.10832592 Eh
Dispersion correction -0.400160028 Eh

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