GENERAL INFO

Title: /R_Bu/transP-H_Si_S/Scan_B97-3c transP-H_Si_S_Scan1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328122
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 P43 2.239308
Ir1 C2 2.211222
Ir1 N45 2.176256
Ir1 C3 2.129204
Ir1 H44 1.656468
C2 C4 1.519528
C2 C3 1.453546
C2 H95 1.084291
C3 C5 1.522393
C3 C15 1.495911
C4 C96 1.526861
C4 C9 1.521673
C4 H14 1.096296
C5 C6 1.518959
C5 H7 1.084974
C5 H8 1.084890
C6 C9 1.517821
C6 H10 1.093714
C6 H11 1.091959
C9 H12 1.090895
C9 H13 1.090644
C15 C17 1.506413
C15 O16 1.231945
C17 C18 1.399920
C17 C22 1.398191
C18 C23 1.497341
C18 C19 1.396116
C19 C24 1.501887
C19 C20 1.399644
C20 C25 1.502445
C20 C21 1.399547
C21 C26 1.503299
C21 C22 1.400889
C22 C27 1.505187
C23 H30 1.091282
C23 H28 1.089936
C23 H29 1.086261
C24 H41 1.091084
C24 H42 1.086537
C24 H40 1.086011
C25 H39 1.093360
C25 H38 1.086522
C25 H37 1.086230
C26 H34 1.092734
C26 H36 1.089475
C26 H35 1.083712
C27 H31 1.090261
C27 H33 1.090203
C27 H32 1.084333
P43 C86 1.850883
P43 C74 1.843689
P43 C65 1.822343
N45 C48 1.486034
N45 H47 1.013341
N45 H46 1.010622
C48 C50 1.516218
C48 C54 1.488487
C48 H49 1.095429
C50 H51 1.089509
C50 H53 1.088258
C50 H52 1.083980
C54 Fe57 2.018613
C54 C65 1.433438
C54 C55 1.423700
C55 Fe57 2.020344
C55 C67 1.419378
C55 H56 1.078159
Fe57 C58 2.044081
Fe57 C60 2.042606
Fe57 C65 2.036144
Fe57 C70 2.035716
Fe57 C62 2.031057
Fe57 C71 2.029671
Fe57 C67 2.024165
Fe57 C64 2.015166
C58 C70 1.421017
C58 C60 1.420891
C58 H59 1.075746
C60 C62 1.421219
C60 H61 1.078085
C62 C71 1.421841
C62 H63 1.077228
C64 C65 1.427569
C64 C67 1.417787
C64 H66 1.075558
C67 H68 1.077322
H69 C70 1.075623
C70 C71 1.420015
C71 H72 1.077136
H73 C75 1.080463
C74 C82 1.394213
C74 C75 1.391883
C75 C76 1.387994
C76 C78 1.386561
C76 H77 1.082452
C78 C80 1.387620
C78 H79 1.082079
C80 C82 1.383950
C80 H81 1.081102
C82 H83 1.078920
H84 C85 1.080719
C85 C86 1.392675
C85 C92 1.388060
C86 C88 1.390910
H87 C88 1.083347
C88 C89 1.385647
C89 C91 1.388602
C89 H90 1.082268
C91 C92 1.388714
C91 H94 1.082273
C92 H93 1.082232
C96 C99 1.519103
C96 H97 1.093902
C96 H98 1.093369
C99 C102 1.521448
C99 H101 1.094677
C99 H100 1.091787
C102 C105 1.519573
C102 H103 1.093615
C102 H104 1.093393
C105 H107 1.090845
C105 H108 1.090796
C105 H106 1.089975

Solvation input

CPCM Dielectric -0.03378919Eh

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

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -3625.60968302 Eh
Nuclear Repulsion 8976.86894571 Eh
Electronic Energy -12602.47862873 Eh
One Electron Energy -22898.34080367 Eh
Two Electron Energy 10295.86217494 Eh
Potential Energy -7173.32866520 Eh
Kinetic Energy 3547.71898218 Eh
Virial Ratio 2.02195515
Dispersion correction -0.405458327 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -127.79172 124.69040 -3.10133
y 9.21470 -8.74682 0.46788
z -137.98928 139.83578 1.84650
μ [Debye] 9.25113

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3625.60968302 Eh
Final Single Point Energy -3626.36242261
CPCM Dielectric -0.03378919 Eh
Nuclear Repulsion 8976.86894571 Eh
Dispersion correction -0.405458327 Eh

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