GENERAL INFO

Title: TSDC_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337442
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C44H46FeN2O4P2Ru
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 N74 2.155456
Ru1 N4 2.288205
Ru1 H85 1.757615
Ru1 H83 1.616914
Ru1 P6 2.299776
Ru1 P7 2.274113
C2 H81 1.103893
C2 H3 1.104523
C2 N4 1.457153
C2 C75 1.496369
N4 H5 1.027056
N4 H82 1.017361
P6 C15 1.827140
P6 C27 1.856934
P6 C38 1.849265
P7 C60 1.855060
P7 C14 1.844721
P7 C49 1.853248
Fe8 C17 2.032640
Fe8 C9 2.036555
Fe8 C12 2.035011
Fe8 C11 2.011558
Fe8 C15 2.004645
Fe8 C16 2.015398
Fe8 C14 2.013156
Fe8 C18 2.014195
Fe8 C13 2.035946
Fe8 C10 2.026971
C9 H19 1.089979
C9 C12 1.426522
C9 C11 1.425887
C10 H20 1.089429
C10 C14 1.437881
C10 C13 1.426548
C11 H21 1.090292
C11 C15 1.438287
C12 H22 1.090239
C12 C16 1.427022
C13 C17 1.425314
C13 H23 1.090090
C14 C18 1.437607
C15 C16 1.439048
C16 H24 1.089820
C17 C18 1.425797
C17 H25 1.090024
C18 H26 1.089776
C27 C28 1.404122
C27 C29 1.399448
C28 H33 1.094525
C28 C30 1.393797
C29 H34 1.094409
C29 C31 1.395887
C30 C32 1.396020
C30 H35 1.093065
C31 C32 1.394026
C31 H36 1.093009
C32 H37 1.092950
C38 C40 1.401131
C38 C39 1.403859
C39 C41 1.392648
C39 H44 1.095002
C40 C42 1.396574
C40 H45 1.094477
C41 C43 1.396502
C41 H46 1.093454
C42 H47 1.093200
C42 C43 1.394489
C43 H48 1.092823
C49 C50 1.399729
C49 C51 1.403955
C50 C52 1.395294
C50 H55 1.093233
C51 C53 1.392680
C51 H56 1.094500
C52 C54 1.392436
C52 H57 1.093098
C53 H58 1.093286
C53 C54 1.396340
C54 H59 1.092881
C60 C62 1.403259
C60 C61 1.399099
C61 C63 1.395245
C61 H66 1.092380
C62 H67 1.094156
C62 C64 1.394342
C63 H68 1.093620
C63 C65 1.394387
C64 C65 1.396112
C64 H69 1.093104
C65 H70 1.092935
C71 C76 1.389906
C71 H77 1.092233
C71 C72 1.393624
C72 C73 1.388532
C72 H78 1.091455
C73 H79 1.092249
C73 N74 1.343873
N74 C75 1.350009
C75 C76 1.395477
C76 H80 1.092006
C84 C86 1.535512
C84 O92 1.375113
C84 O91 1.243178
C86 H88 1.113917
C86 H87 1.102369
C86 O89 1.389172
O89 H90 0.974287
O92 C93 1.419309
C93 H94 1.103916
C93 C96 1.505618
C93 H95 1.107183
C96 H98 1.100021
C96 H97 1.108401
C96 O99 1.404437
O99 H100 0.968158

Solvation input

CPCM Dielectric -0.03645749Eh

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 -4156.14690072 Eh
Nuclear Repulsion 10057.70211712 Eh
Electronic Energy -14213.84901784 Eh
One Electron Energy -25787.14883837 Eh
Two Electron Energy 11573.29982053 Eh
Potential Energy -8241.04241476 Eh
Kinetic Energy 4084.89551404 Eh
Virial Ratio 2.01744265

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.53564 -18.34385 1.19179
y 3.08129 -4.87864 -1.79735
z 17.84434 -18.52207 -0.67773
μ [Debye] 5.74591

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4156.14690072 Eh
Final Single Point Energy -4156.14690072
CPCM Dielectric -0.03645749 Eh
Nuclear Repulsion 10057.70211712 Eh

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