GENERAL INFO

Title: C33
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200518
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C45H41BF4N7OPRu
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
C1 C12 1.393747
C1 C11 1.388766
C1 H16 1.091356
Ru2 P26 2.357007
Ru2 N13 2.209338
Ru2 N21 2.143224
Ru2 C4 2.074522
Ru2 C27 1.821405
Ru2 H25 1.600453
C3 C9 1.504706
C3 N8 1.451609
C3 H63 1.099922
C3 H62 1.095589
C4 C5 1.402710
C4 N8 1.368231
C5 C68 1.468914
C5 N6 1.369838
N6 C64 1.449779
N6 N7 1.300287
N7 N8 1.310748
C9 C10 1.392554
C9 N13 1.347945
C10 C11 1.388873
C10 H14 1.091269
C11 H15 1.092208
C12 C17 1.503844
C12 N13 1.346301
C17 N20 1.446140
C17 H19 1.101311
C17 H18 1.095467
N20 C22 1.349654
N20 N21 1.329410
N21 N24 1.291044
C22 C23 1.386826
C22 H101 1.086588
C23 C87 1.464567
C23 N24 1.356073
P26 C40 1.847209
P26 C29 1.844874
P26 C51 1.836241
C27 O28 1.154897
C29 C30 1.402883
C29 C31 1.402130
C30 C32 1.393458
C30 H35 1.092523
C31 C33 1.395095
C31 H36 1.091786
C32 C34 1.395051
C32 H37 1.093124
C33 C34 1.393709
C33 H38 1.093173
C34 H39 1.093035
C40 C41 1.401974
C40 C42 1.401906
C41 C43 1.394281
C41 H46 1.091956
C42 C44 1.393933
C42 H47 1.091682
C43 C45 1.394019
C43 H48 1.093063
C44 C45 1.394554
C44 H49 1.093100
C45 H50 1.093154
C51 C53 1.403146
C51 C52 1.402487
C52 C54 1.394755
C52 H57 1.092428
C53 C55 1.393651
C53 H58 1.093161
C54 C56 1.395512
C54 H59 1.093202
C55 C56 1.395229
C55 H60 1.092936
C56 H61 1.093193
C64 H65 1.098219
C64 H67 1.096074
C64 H66 1.095889
C68 C69 1.404729
C68 C70 1.399012
C69 C71 1.389645
C69 H74 1.093089
C70 C72 1.392465
C70 H75 1.090313
C71 C73 1.401748
C71 H76 1.094052
C72 C73 1.400866
C72 H77 1.092156
C73 C78 1.499132
C78 H81 1.103856
C78 H79 1.100752
C78 H80 1.097793
F82 B83 1.408260
B83 F86 1.402906
B83 F85 1.398475
B83 F84 1.396807
C87 C89 1.403738
C87 C88 1.400211
C88 C90 1.393383
C88 H93 1.093616
C89 C91 1.389527
C89 H94 1.091921
C90 C92 1.400469
C90 H95 1.094039
C91 C92 1.402726
C91 H96 1.092175
C92 C97 1.499913
C97 H100 1.102653
C97 H99 1.101966
C97 H98 1.099657

Solvation input

CPCM Dielectric -0.10370924Eh

Parameters:
Epsilon 7.4257
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
C 1.8500
Ru 2.0700
N 1.8900
H 1.2000
P 2.1200
O 2.2940
F 1.7300
B 1.9200

Total SCF energy

Value Units
Total Energy -3058.88444046 Eh
Nuclear Repulsion 9810.79010118 Eh
Electronic Energy -12869.67454164 Eh
One Electron Energy -23767.49322868 Eh
Two Electron Energy 10897.81868704 Eh
Potential Energy -6047.94997955 Eh
Kinetic Energy 2989.06553909 Eh
Virial Ratio 2.02335810

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 65.99827 -78.01879 -12.02053
y 13.71953 -22.29341 -8.57389
z -60.74769 53.88696 -6.86073
μ [Debye] 41.38327

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3058.88444046 Eh
Final Single Point Energy -3058.88444046
CPCM Dielectric -0.10370924 Eh
Nuclear Repulsion 9810.79010118 Eh

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