GENERAL INFO

Title: C61
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200490
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C54H45Cl2P3Ru
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 Cl2 2.498926
Ru1 P6 2.488285
Ru1 Cl3 2.444354
Ru1 P5 2.380760
Ru1 P4 2.242013
P4 C18 1.849850
P4 C29 1.844976
P4 C7 1.843769
P5 C40 1.842812
P5 C51 1.842767
P5 C62 1.836283
P6 C73 1.849061
P6 C84 1.837837
P6 C95 1.829403
C7 C9 1.403688
C7 C8 1.403003
C8 C10 1.394350
C8 H13 1.091941
C9 C11 1.393724
C9 H14 1.091241
C10 C12 1.394918
C10 H15 1.092792
C11 C12 1.394444
C11 H16 1.093193
C12 H17 1.092822
C18 C19 1.403633
C18 C20 1.401521
C19 C21 1.394288
C19 H24 1.092219
C20 C22 1.394668
C20 H25 1.093885
C21 C23 1.395413
C21 H26 1.092993
C22 C23 1.394543
C22 H27 1.093457
C23 H28 1.092798
C29 C30 1.404102
C29 C31 1.401966
C30 C32 1.394501
C30 H35 1.091763
C31 C33 1.394200
C31 H36 1.091078
C32 C34 1.394509
C32 H37 1.092818
C33 C34 1.394636
C33 H38 1.093050
C34 H39 1.092861
C40 C42 1.404965
C40 C41 1.400006
C41 C43 1.395114
C41 H46 1.088839
C42 C44 1.393625
C42 H47 1.093222
C43 C45 1.393675
C43 H48 1.093243
C44 C45 1.395324
C44 H49 1.092840
C45 H50 1.092905
C51 C53 1.403419
C51 C52 1.403388
C52 C54 1.394167
C52 H57 1.092398
C53 C55 1.394679
C53 H58 1.092263
C54 C56 1.394840
C54 H59 1.093282
C55 C56 1.394683
C55 H60 1.092909
C56 H61 1.092828
C62 C63 1.403742
C62 C64 1.398715
C63 C65 1.393425
C63 H68 1.095698
C64 C66 1.394668
C64 H69 1.093042
C65 C67 1.395612
C65 H70 1.092921
C66 C67 1.394896
C66 H71 1.092770
C67 H72 1.092715
C73 C74 1.403154
C73 C75 1.402453
C74 C76 1.393588
C74 H79 1.093168
C75 C77 1.395193
C75 H80 1.092181
C76 C78 1.395211
C76 H81 1.092951
C77 C78 1.394257
C77 H82 1.092943
C78 H83 1.092828
C84 C85 1.401306
C84 C86 1.399306
C85 C87 1.393536
C85 H90 1.094588
C86 C88 1.393966
C86 H91 1.097027
C87 C89 1.396045
C87 H92 1.092744
C88 C89 1.394466
C88 H93 1.092511
C89 H94 1.092727
C95 C97 1.403911
C95 C96 1.403450
C96 C98 1.394495
C96 H101 1.091108
C97 C99 1.393595
C97 H102 1.092488
C98 C100 1.395024
C98 H103 1.092869
C99 C100 1.394780
C99 H104 1.093168
C100 H105 1.092883

Solvation input

CPCM Dielectric -0.03761107Eh

Parameters:
Epsilon 7.4257
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
Ru 2.0700
Cl 2.3800
P 2.1200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -4124.32999246 Eh
Nuclear Repulsion 11215.73339062 Eh
Electronic Energy -15340.06338308 Eh
One Electron Energy -28047.64633792 Eh
Two Electron Energy 12707.58295484 Eh
Potential Energy -8176.92323718 Eh
Kinetic Energy 4052.59324472 Eh
Virial Ratio 2.01770144

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.94083 -2.95481 -0.01397
y -43.71132 42.02301 -1.68831
z -13.31945 12.78856 -0.53089
μ [Debye] 4.49865

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4124.32999246 Eh
Final Single Point Energy -4124.32999246
CPCM Dielectric -0.03761107 Eh
Nuclear Repulsion 11215.73339062 Eh

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