GENERAL INFO

Title: /R_Me/cisP-H_Si_S/Scan_B97-3c cisP-H_Si_S_Scan
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328172
Program: Orca 5.0.3 - RELEASE
Author: Skjelstad, Bastian Bjerkem
Formula: C43H51IrFeNOP
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 C2 2.283790
Ir1 P43 2.197987
Ir1 C3 2.168698
Ir1 N45 2.074161
Ir1 H44 1.793121
C2 C4 1.534973
C2 C3 1.501302
C2 H95 1.088092
C2 H44 1.080000
C3 C5 1.526737
C3 C15 1.446036
C4 C96 1.517802
C4 C9 1.517396
C4 H14 1.094848
C5 C6 1.521561
C5 H8 1.091682
C5 H7 1.085620
C6 C9 1.517511
C6 H10 1.092778
C6 H11 1.091895
C9 H13 1.095095
C9 H12 1.092136
C15 C17 1.506895
C15 O16 1.253581
C17 C22 1.400499
C17 C18 1.399968
C18 C23 1.501202
C18 C19 1.402348
C19 C24 1.503657
C19 C20 1.401006
C20 C25 1.504012
C20 C21 1.403060
C21 C26 1.503443
C21 C22 1.400780
C22 C27 1.504089
C23 H30 1.091821
C23 H29 1.087449
C23 H28 1.087202
C24 H41 1.092887
C24 H40 1.087393
C24 H42 1.084446
C25 H39 1.092833
C25 H37 1.086199
C25 H38 1.085346
C26 H34 1.092327
C26 H36 1.088527
C26 H35 1.083728
C27 H33 1.090322
C27 H31 1.089607
C27 H32 1.084597
P43 C86 1.841144
P43 C74 1.840531
P43 C65 1.809754
N45 C48 1.490467
N45 H46 1.015269
N45 H47 1.013042
C48 C50 1.516857
C48 C54 1.490735
C48 H49 1.092696
C50 H51 1.089306
C50 H53 1.087847
C50 H52 1.087043
C54 Fe57 2.021579
C54 C65 1.435900
C54 C55 1.423668
C55 Fe57 2.028816
C55 C67 1.419721
C55 H56 1.077924
Fe57 C60 2.042228
Fe57 C58 2.038273
Fe57 C62 2.034510
Fe57 C70 2.030104
Fe57 C71 2.029068
Fe57 C67 2.029051
Fe57 C65 2.017736
Fe57 C64 2.014885
C58 C70 1.422366
C58 C60 1.422269
C58 H59 1.076137
C60 C62 1.421646
C60 H61 1.077764
C62 C71 1.422778
C62 H63 1.077355
C64 C65 1.428405
C64 C67 1.419066
C64 H66 1.075523
C67 H68 1.077468
H69 C70 1.076400
C70 C71 1.422525
C71 H72 1.077299
H73 C75 1.081174
C74 C82 1.394786
C74 C75 1.393962
C75 C76 1.388437
C76 C78 1.389351
C76 H77 1.082232
C78 C80 1.389919
C78 H79 1.081996
C80 C82 1.387134
C80 H81 1.082187
C82 H83 1.081842
H84 C85 1.081215
C85 C86 1.393931
C85 C92 1.387542
C86 C88 1.392217
H87 C88 1.083879
C88 C89 1.388306
C89 C91 1.388913
C89 H90 1.082113
C91 C92 1.390379
C91 H94 1.082167
C92 H93 1.082120
C96 H98 1.090457
C96 H97 1.089622
C96 H99 1.089453

Solvation input

CPCM Dielectric -0.04135146Eh

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 -3507.81829312 Eh
Nuclear Repulsion 8059.61147308 Eh
Electronic Energy -11567.42976620 Eh
One Electron Energy -20906.86942191 Eh
Two Electron Energy 9339.43965570 Eh
Potential Energy -6938.01333089 Eh
Kinetic Energy 3430.19503777 Eh
Virial Ratio 2.02262940
Dispersion correction -0.367012872 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -72.04638 68.23068 -3.81569
y 51.88484 -53.10641 -1.22158
z -45.84783 45.96746 0.11963
μ [Debye] 10.18816

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3507.81829312 Eh
Final Single Point Energy -3508.48690462
CPCM Dielectric -0.04135146 Eh
Nuclear Repulsion 8059.61147308 Eh
Dispersion correction -0.367012872 Eh

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