GENERAL INFO

Title: /R_Bu/transP-H_Re_R/Scan_B97-3c transP-H_Re_R_Scan3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328168
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 P72 2.238826
Ir1 N44 2.163475
Ir1 C3 2.158147
Ir1 C2 2.151937
Ir1 H43 1.638699
C2 C4 1.527893
C2 C15 1.495252
C2 C3 1.472999
C3 C5 1.518975
C3 H95 1.084869
C4 C8 1.520488
C4 H13 1.088613
C4 H14 1.088492
C5 C96 1.524392
C5 C6 1.518513
C5 H7 1.098184
C6 C8 1.515944
C6 H10 1.094319
C6 H9 1.092556
C8 H11 1.091997
C8 H12 1.091838
C15 C17 1.515329
C15 O16 1.226772
C17 C18 1.400047
C17 C22 1.396110
C18 C23 1.503383
C18 C19 1.399428
C19 C24 1.503165
C19 C20 1.400579
C20 C25 1.503106
C20 C21 1.398344
C21 C26 1.502798
C21 C22 1.400595
C22 C27 1.497814
C23 H30 1.090918
C23 H29 1.089202
C23 H28 1.081881
C24 H41 1.092932
C24 H42 1.088099
C24 H40 1.084183
C25 H39 1.093473
C25 H38 1.086606
C25 H37 1.085749
C26 H34 1.093583
C26 H36 1.086421
C26 H35 1.085457
C27 H33 1.091419
C27 H31 1.087991
C27 H32 1.080518
N44 C47 1.484980
N44 H46 1.013079
N44 H45 1.011615
C47 C49 1.518184
C47 C53 1.489051
C47 H48 1.095428
C49 H50 1.090161
C49 H52 1.088216
C49 H51 1.086774
C53 Fe56 2.022526
C53 C64 1.432013
C53 C54 1.423705
C54 Fe56 2.029471
C54 C66 1.419471
C54 H55 1.078100
Fe56 C59 2.043729
Fe56 C57 2.039606
Fe56 C61 2.034191
Fe56 C69 2.029739
Fe56 C70 2.028414
Fe56 C66 2.027534
Fe56 C64 2.021228
Fe56 C63 2.013344
C57 C59 1.422001
C57 C69 1.421229
C57 H58 1.077697
C59 C61 1.421506
C59 H60 1.078613
C61 C70 1.421138
C61 H62 1.077245
C63 C64 1.427911
C63 C66 1.418714
C63 H65 1.075384
C64 P72 1.814302
C66 H67 1.077278
H68 C69 1.075963
C69 C70 1.421170
C70 H71 1.077186
P72 C74 1.841484
P72 C86 1.833113
H73 C75 1.080495
C74 C82 1.394071
C74 C75 1.393221
C75 C76 1.388501
C76 C78 1.387217
C76 H77 1.082370
C78 C80 1.389074
C78 H79 1.082151
C80 C82 1.384416
C80 H81 1.082311
C82 H83 1.077553
H84 C85 1.081891
C85 C86 1.392924
C85 C92 1.386776
C86 C88 1.391634
H87 C88 1.081920
C88 C89 1.386440
C89 C91 1.388005
C89 H90 1.081556
C91 C92 1.389536
C91 H94 1.082460
C92 H93 1.082352
C96 C99 1.519174
C96 H98 1.094359
C96 H97 1.093434
C99 C102 1.520821
C99 H100 1.094315
C99 H101 1.092679
C102 C105 1.519634
C102 H104 1.093556
C102 H103 1.093391
C105 H107 1.090828
C105 H108 1.090801
C105 H106 1.089944

Solvation input

CPCM Dielectric -0.03350197Eh

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 -3625.61961533 Eh
Nuclear Repulsion 8847.59710288 Eh
Electronic Energy -12473.21671821 Eh
One Electron Energy -22640.66295730 Eh
Two Electron Energy 10167.44623909 Eh
Potential Energy -7173.29896940 Eh
Kinetic Energy 3547.67935407 Eh
Virial Ratio 2.02196936
Dispersion correction -0.395596812 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 148.94494 -151.49185 -2.54691
y 18.64023 -19.99337 -1.35314
z 85.10663 -84.16448 0.94215
μ [Debye] 7.71191

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3625.61961533 Eh
Final Single Point Energy -3626.36125999
CPCM Dielectric -0.03350197 Eh
Nuclear Repulsion 8847.59710288 Eh
Dispersion correction -0.395596812 Eh

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