GENERAL INFO

Title: /R_Bu/transP-H_Si_R/Scan_B97-3c transP-H_Si_R_Scan2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328137
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 P42 2.237632
Ir1 C2 2.208206
Ir1 N44 2.173836
Ir1 C3 2.135185
Ir1 H43 1.659282
C2 C4 1.522378
C2 C3 1.454968
C2 H94 1.083918
C3 C5 1.523839
C3 C14 1.496702
C4 C96 1.535995
C4 C9 1.524560
C4 H95 1.093193
C5 C6 1.520319
C5 H7 1.085128
C5 H8 1.084571
C6 C9 1.518488
C6 H10 1.092286
C6 H11 1.091826
C9 H12 1.089470
C9 H13 1.089003
C14 C16 1.505859
C14 O15 1.231959
C16 C17 1.399353
C16 C21 1.398613
C17 C22 1.497572
C17 C18 1.396319
C18 C23 1.501590
C18 C19 1.399175
C19 C24 1.502517
C19 C20 1.400003
C20 C25 1.503372
C20 C21 1.400799
C21 C26 1.505033
C22 H29 1.091357
C22 H27 1.088390
C22 H28 1.086284
C23 H40 1.091050
C23 H41 1.086412
C23 H39 1.086167
C24 H38 1.093366
C24 H36 1.086494
C24 H37 1.086362
C25 H33 1.092731
C25 H35 1.089341
C25 H34 1.083766
C26 H32 1.090348
C26 H30 1.090218
C26 H31 1.084451
P42 C85 1.851624
P42 C73 1.844113
P42 C64 1.821911
N44 C47 1.486461
N44 H46 1.013248
N44 H45 1.010911
C47 C49 1.516399
C47 C53 1.487973
C47 H48 1.095413
C49 H50 1.089525
C49 H52 1.088255
C49 H51 1.084156
C53 Fe56 2.018707
C53 C64 1.432831
C53 C54 1.423712
C54 Fe56 2.021284
C54 C66 1.419451
C54 H55 1.078153
Fe56 C57 2.042751
Fe56 C59 2.042476
Fe56 C69 2.034569
Fe56 C64 2.034510
Fe56 C61 2.031470
Fe56 C70 2.029509
Fe56 C66 2.024352
Fe56 C63 2.014627
C57 C69 1.421166
C57 C59 1.421080
C57 H58 1.075866
C59 C61 1.421237
C59 H60 1.078150
C61 C70 1.421715
C61 H62 1.077223
C63 C64 1.427563
C63 C66 1.417926
C63 H65 1.075523
C66 H67 1.077323
H68 C69 1.075657
C69 C70 1.420153
C70 H71 1.077144
H72 C74 1.080454
C73 C81 1.393984
C73 C74 1.392217
C74 C75 1.387917
C75 C77 1.386946
C75 H76 1.082441
C77 C79 1.387697
C77 H78 1.082141
C79 C81 1.384203
C79 H80 1.081125
C81 H82 1.079111
H83 C84 1.080667
C84 C85 1.392850
C84 C91 1.387997
C85 C87 1.390606
H86 C87 1.083008
C87 C88 1.385669
C88 C90 1.388528
C88 H89 1.082228
C90 C91 1.388653
C90 H93 1.082281
C91 H92 1.082249
C96 C99 1.519775
C96 H97 1.092963
C96 H98 1.092709
C99 C102 1.521626
C99 H100 1.094508
C99 H101 1.091733
C102 C105 1.519645
C102 H104 1.093380
C102 H103 1.093152
C105 H107 1.090748
C105 H108 1.090727
C105 H106 1.089899

Solvation input

CPCM Dielectric -0.03377658Eh

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 -3625.60942748 Eh
Nuclear Repulsion 8913.10110892 Eh
Electronic Energy -12538.71053640 Eh
One Electron Energy -22771.09399527 Eh
Two Electron Energy 10232.38345887 Eh
Potential Energy -7173.31451374 Eh
Kinetic Energy 3547.70508626 Eh
Virial Ratio 2.02195908
Dispersion correction -0.403922775 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -72.82337 69.64418 -3.17919
y -19.35203 19.53466 0.18263
z -188.82642 190.32626 1.49984
μ [Debye] 8.94704

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3625.60942748 Eh
Final Single Point Energy -3626.35902162
CPCM Dielectric -0.03377658 Eh
Nuclear Repulsion 8913.10110892 Eh
Dispersion correction -0.403922775 Eh

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