GENERAL INFO

Title: TSCA_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337444
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C42H44FeN2O2P2Ru
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 N75 2.164332
Ru1 N5 2.257923
Ru1 H86 1.858566
Ru1 H84 1.626456
Ru1 H2 1.760939
Ru1 P8 2.282489
Ru1 P7 2.305157
C3 H82 1.108736
C3 N5 1.446203
C3 C76 1.496641
C3 H4 1.111910
N5 H6 1.245383
N5 H83 1.017049
H6 O85 1.263415
P7 C28 1.849314
P7 C16 1.821452
P7 C39 1.844178
P8 C50 1.844045
P8 C61 1.852200
P8 C15 1.839726
Fe9 C14 2.037686
Fe9 C11 2.026820
Fe9 C19 2.013607
Fe9 C18 2.034394
Fe9 C15 2.010268
Fe9 C16 2.004063
Fe9 C10 2.036235
Fe9 C12 2.011019
Fe9 C13 2.037447
Fe9 C17 2.017576
C10 C12 1.425740
C10 H20 1.089874
C10 C13 1.426156
C11 C14 1.425899
C11 H21 1.088751
C11 C15 1.437954
C12 C16 1.439494
C12 H22 1.089998
C13 H23 1.090031
C13 C17 1.426091
C14 C18 1.424585
C14 H24 1.089949
C15 C19 1.439305
C16 C17 1.439299
C17 H25 1.089887
C18 C19 1.424908
C18 H26 1.089861
C19 H27 1.089584
C28 C29 1.403784
C28 C30 1.399380
C29 C31 1.393942
C29 H34 1.094366
C30 C32 1.395173
C30 H35 1.093718
C31 H36 1.092868
C31 C33 1.395740
C32 C33 1.394190
C32 H37 1.093067
C33 H38 1.092841
C39 C40 1.403311
C39 C41 1.400398
C40 C42 1.392607
C40 H45 1.095304
C41 C43 1.396414
C41 H46 1.094162
C42 C44 1.396642
C42 H47 1.093289
C43 H48 1.092985
C43 C44 1.394231
C44 H49 1.092775
C50 C52 1.403637
C50 C51 1.400968
C51 C53 1.395748
C51 H56 1.093530
C52 H57 1.094440
C52 C54 1.392095
C53 H58 1.092911
C53 C55 1.393523
C54 C55 1.396026
C54 H59 1.093000
C55 H60 1.092693
C61 C63 1.404046
C61 C62 1.399098
C62 H67 1.093769
C62 C64 1.396061
C63 H68 1.094503
C63 C65 1.393080
C64 H69 1.092908
C64 C66 1.393689
C65 H70 1.092963
C65 C66 1.396517
C66 H71 1.092903
C72 C73 1.395221
C72 C77 1.389228
C72 H78 1.092209
C73 H79 1.090933
C73 C74 1.387737
C74 H80 1.093145
C74 N75 1.345389
N75 C76 1.350581
C76 C77 1.397611
C77 H81 1.092112
O85 C87 1.361655
C87 H88 1.123070
C87 C90 1.518205
C87 H89 1.127694
C90 O93 1.414067
C90 H92 1.102582
C90 H91 1.111529
O93 H94 0.966371

Solvation input

CPCM Dielectric -0.03881695Eh

Parameters:
Epsilon 7.4257
Refrac 1.3300
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -3928.21587066 Eh
Nuclear Repulsion 8892.67219347 Eh
Electronic Energy -12820.88806413 Eh
One Electron Energy -23148.47872626 Eh
Two Electron Energy 10327.59066213 Eh
Potential Energy -7785.77166986 Eh
Kinetic Energy 3857.55579920 Eh
Virial Ratio 2.01831732

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 36.15518 -34.38861 1.76657
y -6.11224 2.90042 -3.21182
z 7.28520 -6.08112 1.20408
μ [Debye] 9.80699

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3928.21587066 Eh
Final Single Point Energy -3928.21587066
CPCM Dielectric -0.03881695 Eh
Nuclear Repulsion 8892.67219347 Eh

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