GENERAL INFO

Title: IntD_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337448
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 H100 1.610211
Ru1 N73 2.152687
Ru1 N4 2.292887
Ru1 O89 2.174234
Ru1 P6 2.286980
Ru1 P5 2.250107
C2 H3 1.104890
C2 N4 1.454524
C2 C74 1.498439
C2 H80 1.103997
N4 H81 1.017855
N4 H97 1.028281
P5 C14 1.831721
P5 C26 1.854185
P5 C37 1.849637
P6 C59 1.847192
P6 C13 1.831813
P6 C48 1.842673
Fe7 C15 2.015332
Fe7 C8 2.036767
Fe7 C11 2.035341
Fe7 C10 2.011790
Fe7 C14 2.005278
Fe7 C12 2.039215
Fe7 C9 2.029934
Fe7 C17 2.010078
Fe7 C16 2.033168
Fe7 C13 2.008175
C8 H18 1.090038
C8 C11 1.426315
C8 C10 1.426223
C9 H19 1.089040
C9 C12 1.426257
C9 C13 1.437587
C10 H20 1.090099
C10 C14 1.438238
C11 C15 1.427198
C11 H21 1.090174
C12 H22 1.090032
C12 C16 1.425185
C13 C17 1.438594
C14 C15 1.439155
C15 H23 1.089906
C16 H24 1.089892
C16 C17 1.425180
C17 H25 1.090060
C26 C27 1.403927
C26 C28 1.399915
C27 C29 1.393916
C27 H32 1.094629
C28 H33 1.094567
C28 C30 1.395783
C29 C31 1.396100
C29 H34 1.093053
C30 H35 1.092899
C30 C31 1.394050
C31 H36 1.092932
C37 C38 1.403668
C37 C39 1.401401
C38 C40 1.393281
C38 H43 1.094957
C39 H44 1.094449
C39 C41 1.396226
C40 C42 1.396211
C40 H45 1.093396
C41 C42 1.394580
C41 H46 1.093222
C42 H47 1.092812
C48 C49 1.400659
C48 C50 1.403567
C49 C51 1.394976
C49 H54 1.093235
C50 C52 1.393996
C50 H55 1.094658
C51 C53 1.394505
C51 H56 1.093171
C52 H57 1.093245
C52 C53 1.395825
C53 H58 1.092811
C59 C61 1.403028
C59 C60 1.399436
C60 C62 1.394853
C60 H65 1.092107
C61 C63 1.394695
C61 H66 1.093998
C62 H67 1.093891
C62 C64 1.394748
C63 H68 1.093166
C63 C64 1.396027
C64 H69 1.093154
C70 C75 1.390276
C70 H76 1.092072
C70 C71 1.393343
C71 C72 1.387933
C71 H77 1.091184
C72 H78 1.093632
C72 N73 1.345351
N73 C74 1.350821
C74 C75 1.396496
C75 H79 1.091960
C82 O89 1.331460
C82 C84 1.527505
C82 H83 1.122678
C82 O90 1.469389
C84 O87 1.406727
C84 H85 1.102839
C84 H86 1.109009
O87 H88 0.966402
O90 C91 1.408176
C91 H92 1.108601
C91 C94 1.516292
C91 H93 1.103256
C94 O98 1.401659
C94 H95 1.102285
C94 H96 1.108631
O98 H99 0.976779

Solvation input

CPCM Dielectric -0.03918278Eh

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 -4156.17406077 Eh
Nuclear Repulsion 10108.20873354 Eh
Electronic Energy -14264.38279431 Eh
One Electron Energy -25889.31150766 Eh
Two Electron Energy 11624.92871335 Eh
Potential Energy -8241.13820611 Eh
Kinetic Energy 4084.96414535 Eh
Virial Ratio 2.01743220

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.29325 -11.46428 0.82896
y 4.81237 -7.81639 -3.00402
z 16.22402 -18.67986 -2.45583
μ [Debye] 10.08502

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4156.17406077 Eh
Final Single Point Energy -4156.17406077
CPCM Dielectric -0.03918278 Eh
Nuclear Repulsion 10108.20873354 Eh

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