GENERAL INFO

Title: IntF_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337446
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C44H44FeN2O3P2Ru
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 N73 2.159304
Ru1 H97 1.601577
Ru1 C84 2.301876
Ru1 P5 2.308154
Ru1 P6 2.284595
C2 H3 1.104085
C2 C74 1.498819
C2 H80 1.103180
C2 N4 1.460058
N4 H81 1.016573
N4 H96 1.025943
P5 C37 1.849526
P5 C14 1.827991
P5 C26 1.857252
P6 C48 1.847360
P6 C13 1.854054
P6 C59 1.856420
Fe7 C9 2.025474
Fe7 C14 2.002812
Fe7 C8 2.036269
Fe7 C10 2.010000
Fe7 C11 2.036051
Fe7 C16 2.033016
Fe7 C12 2.035848
Fe7 C15 2.015481
Fe7 C13 2.012055
Fe7 C17 2.014495
C8 H18 1.089932
C8 C10 1.426241
C8 C11 1.426143
C9 C13 1.438733
C9 H19 1.088932
C9 C12 1.426121
C10 C14 1.439050
C10 H20 1.090136
C11 H21 1.090170
C11 C15 1.426516
C12 H22 1.090091
C12 C16 1.424820
C13 C17 1.438093
C14 C15 1.439387
C15 H23 1.089790
C16 H24 1.089975
C16 C17 1.425474
C17 H25 1.089768
C26 C28 1.399292
C26 C27 1.404042
C27 C29 1.394102
C27 H32 1.094380
C28 C30 1.395420
C28 H33 1.093231
C29 C31 1.396021
C29 H34 1.093027
C30 H35 1.093382
C30 C31 1.394052
C31 H36 1.092917
C37 C38 1.404016
C37 C39 1.401222
C38 H43 1.094975
C38 C40 1.392910
C39 H44 1.094239
C39 C41 1.396372
C40 C42 1.396493
C40 H45 1.093462
C41 C42 1.394412
C41 H46 1.093133
C42 H47 1.092811
C48 C50 1.403294
C48 C49 1.398750
C49 H54 1.091736
C49 C51 1.395551
C50 C52 1.392869
C50 H55 1.094198
C51 C53 1.393696
C51 H56 1.093419
C52 C53 1.395579
C52 H57 1.093152
C53 H58 1.092784
C59 C61 1.400201
C59 C60 1.403894
C60 C62 1.393620
C60 H65 1.094978
C61 C63 1.396217
C61 H66 1.093790
C62 C64 1.395977
C62 H67 1.092904
C63 C64 1.394370
C63 H68 1.093098
C64 H69 1.092855
C70 H76 1.092067
C70 C75 1.391181
C70 C71 1.393218
C71 H77 1.091012
C71 C72 1.388587
C72 N73 1.344989
C72 H78 1.092741
N73 C74 1.352226
C74 C75 1.394673
C75 H79 1.092094
C82 O86 1.234106
C82 H83 1.126498
C82 C84 1.437513
C84 O87 1.408151
C84 H85 1.107269
O87 C88 1.413215
C88 H90 1.106095
C88 C91 1.502952
C88 H89 1.111350
C91 O94 1.407021
C91 H92 1.101547
C91 H93 1.109218
O94 H95 0.969389

Solvation input

CPCM Dielectric -0.04011819Eh

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 -4079.70905857 Eh
Nuclear Repulsion 9766.70529076 Eh
Electronic Energy -13846.41434932 Eh
One Electron Energy -25101.17980296 Eh
Two Electron Energy 11254.76545364 Eh
Potential Energy -8088.39609767 Eh
Kinetic Energy 4008.68703910 Eh
Virial Ratio 2.01771703

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 50.95486 -51.41849 -0.46363
y 7.71486 -12.08274 -4.36788
z 3.53681 -2.36231 1.17450
μ [Debye] 11.55687

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4079.70905857 Eh
Final Single Point Energy -4079.70905857
CPCM Dielectric -0.04011819 Eh
Nuclear Repulsion 9766.70529076 Eh

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