GENERAL INFO

Title: /R_Bu/transP-H_Si_R/Scan_B97-3c transP-H_Si_R_Scan1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328138
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 2.208205
Ir1 N44 2.173835
Ir1 C3 2.135185
Ir1 H43 1.659281
C2 C4 1.522378
C2 C3 1.454967
C2 H94 1.083918
C3 C5 1.523838
C3 C14 1.496702
C4 C96 1.536140
C4 C9 1.524561
C4 H95 1.093192
C5 C6 1.520318
C5 H7 1.085128
C5 H8 1.084572
C6 C9 1.518488
C6 H10 1.092287
C6 H11 1.091826
C9 H12 1.089470
C9 H13 1.089003
C14 C16 1.505858
C14 O15 1.231959
C16 C17 1.399353
C16 C21 1.398614
C17 C22 1.497573
C17 C18 1.396318
C18 C23 1.501590
C18 C19 1.399175
C19 C24 1.502518
C19 C20 1.400002
C20 C25 1.503371
C20 C21 1.400799
C21 C26 1.505034
C22 H29 1.091357
C22 H27 1.088391
C22 H28 1.086283
C23 H40 1.091050
C23 H41 1.086412
C23 H39 1.086168
C24 H38 1.093366
C24 H36 1.086494
C24 H37 1.086362
C25 H33 1.092732
C25 H35 1.089341
C25 H34 1.083766
C26 H32 1.090349
C26 H30 1.090218
C26 H31 1.084450
P42 C85 1.851624
P42 C73 1.844114
P42 C64 1.821912
N44 C47 1.486461
N44 H46 1.013249
N44 H45 1.010910
C47 C49 1.516399
C47 C53 1.487974
C47 H48 1.095413
C49 H50 1.089524
C49 H52 1.088255
C49 H51 1.084156
C53 Fe56 2.018706
C53 C64 1.432831
C53 C54 1.423712
C54 Fe56 2.021283
C54 C66 1.419450
C54 H55 1.078153
Fe56 C57 2.042750
Fe56 C59 2.042475
Fe56 C69 2.034569
Fe56 C64 2.034509
Fe56 C61 2.031470
Fe56 C70 2.029509
Fe56 C66 2.024352
Fe56 C63 2.014627
C57 C69 1.421165
C57 C59 1.421079
C57 H58 1.075867
C59 C61 1.421238
C59 H60 1.078151
C61 C70 1.421714
C61 H62 1.077224
C63 C64 1.427563
C63 C66 1.417925
C63 H65 1.075523
C66 H67 1.077322
H68 C69 1.075657
C69 C70 1.420153
C70 H71 1.077145
H72 C74 1.080455
C73 C81 1.393983
C73 C74 1.392216
C74 C75 1.387918
C75 C77 1.386945
C75 H76 1.082441
C77 C79 1.387698
C77 H78 1.082141
C79 C81 1.384202
C79 H80 1.081125
C81 H82 1.079111
H83 C84 1.080668
C84 C85 1.392851
C84 C91 1.387997
C85 C87 1.390605
H86 C87 1.083009
C87 C88 1.385668
C88 C90 1.388529
C88 H89 1.082229
C90 C91 1.388653
C90 H93 1.082281
C91 H92 1.082249
C96 C99 1.519650
C96 H97 1.092984
C96 H98 1.092849
C99 C102 1.521450
C99 H100 1.094575
C99 H101 1.091660
C102 C105 1.519615
C102 H104 1.093468
C102 H103 1.093233
C105 H107 1.090838
C105 H108 1.090785
C105 H106 1.089950

Solvation input

CPCM Dielectric -0.03375856Eh

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 -3625.60941511 Eh
Nuclear Repulsion 8913.04499445 Eh
Electronic Energy -12538.65440957 Eh
One Electron Energy -22770.98161400 Eh
Two Electron Energy 10232.32720443 Eh
Potential Energy -7173.31618353 Eh
Kinetic Energy 3547.70676842 Eh
Virial Ratio 2.02195859
Dispersion correction -0.403961973 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -52.31166 49.00108 -3.31057
y 7.38745 -7.42995 -0.04251
z -196.88058 198.04791 1.16733
μ [Debye] 8.92325

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3625.60941511 Eh
Final Single Point Energy -3626.35857018
CPCM Dielectric -0.03375856 Eh
Nuclear Repulsion 8913.04499445 Eh
Dispersion correction -0.403961973 Eh

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