GENERAL INFO

Title: TSAC_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337445
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C42H42FeN2O2P2Ru
Calculation type: Single point
Method: DFT ( wB97M-V )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Ru1 N4 2.273468
Ru1 H86 1.708415
Ru1 H83 1.630206
Ru1 N74 2.163284
Ru1 P7 2.259976
Ru1 P6 2.313748
C2 N4 1.457639
C2 H3 1.104474
C2 C75 1.497234
C2 H81 1.103460
N4 H82 1.018096
N4 H5 1.031239
P6 C15 1.827128
P6 C27 1.854441
P6 C38 1.847813
P7 C49 1.850011
P7 C14 1.834659
P7 C60 1.853313
Fe8 C16 2.016715
Fe8 C9 2.037226
Fe8 C12 2.034128
Fe8 C11 2.014368
Fe8 C15 2.009078
Fe8 C17 2.032880
Fe8 C14 2.014503
Fe8 C13 2.037366
Fe8 C10 2.030382
Fe8 C18 2.013385
C9 H19 1.090027
C9 C12 1.426434
C9 C11 1.425894
C10 C14 1.437147
C10 H20 1.089437
C10 C13 1.426594
C11 H21 1.090235
C11 C15 1.437642
C12 C16 1.427319
C12 H22 1.090180
C13 C17 1.425380
C13 H23 1.090085
C14 C18 1.437672
C15 C16 1.438615
C16 H24 1.090022
C17 H25 1.089936
C17 C18 1.425573
C18 H26 1.090300
C27 C28 1.404106
C27 C29 1.399422
C28 H33 1.094654
C28 C30 1.393771
C29 C31 1.395955
C29 H34 1.094648
C30 H35 1.093057
C30 C32 1.396191
C31 H36 1.092993
C31 C32 1.393949
C32 H37 1.092958
C38 C39 1.404377
C38 C40 1.401536
C39 C41 1.393099
C39 H44 1.095033
C40 C42 1.396296
C40 H45 1.094357
C41 H46 1.093454
C41 C43 1.396464
C42 C43 1.394546
C42 H47 1.093211
C43 H48 1.092783
C49 C51 1.404351
C49 C50 1.401702
C50 C52 1.395675
C50 H55 1.093509
C51 H56 1.094475
C51 C53 1.393323
C52 C54 1.393431
C52 H57 1.093056
C53 C54 1.395915
C53 H58 1.093161
C54 H59 1.092676
C60 C62 1.403176
C60 C61 1.400866
C61 C63 1.395272
C61 H66 1.093363
C62 C64 1.394329
C62 H67 1.094004
C63 H68 1.093061
C63 C65 1.394388
C64 H69 1.093095
C64 C65 1.395486
C65 H70 1.092986
C71 H77 1.092061
C71 C72 1.393690
C71 C76 1.390446
C72 C73 1.387590
C72 H78 1.090995
C73 H79 1.092263
C73 N74 1.346893
N74 C75 1.352431
C75 C76 1.395640
C76 H80 1.091973
C84 O92 1.235007
C84 H85 1.124208
C84 C87 1.515413
C87 H89 1.105430
C87 O90 1.395961
C87 H88 1.109629
O90 H91 0.980179

Solvation input

CPCM Dielectric -0.03715715Eh

Parameters:
Epsilon 7.4257
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
Ru 2.0700
C 1.8500
H 1.2000
N 1.8900
P 2.1200
Fe 1.9400
O 2.2940

Total SCF energy

Value Units
Total Energy -3927.05257245 Eh
Nuclear Repulsion 8854.83136327 Eh
Electronic Energy -12781.88393572 Eh
One Electron Energy -23071.16346455 Eh
Two Electron Energy 10289.27952883 Eh
Potential Energy -7783.46833169 Eh
Kinetic Energy 3856.41575924 Eh
Virial Ratio 2.01831670

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 42.20100 -41.53941 0.66159
y -13.34681 10.63968 -2.70713
z -0.21902 -1.23681 -1.45583
μ [Debye] 7.99179

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3927.05257245 Eh
Final Single Point Energy -3927.05257245
CPCM Dielectric -0.03715715 Eh
Nuclear Repulsion 8854.83136327 Eh

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