GENERAL INFO

Title: C26
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200525
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C43H53Cl2N3P2Ru
Calculation type: Single point
Method: RKS

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 2.522048
Ru1 Cl3 2.505499
Ru1 P6 2.370939
Ru1 P4 2.362137
Ru1 N5 2.270889
Ru1 C65 2.052905
P4 C8 1.858105
P4 C20 1.848397
P4 C31 1.831441
N5 C14 1.466158
N5 C11 1.464789
N5 H17 1.025761
P6 C7 1.856994
P6 C42 1.848173
P6 C53 1.831520
C7 C14 1.510885
C7 H18 1.103016
C7 H19 1.099572
C8 C11 1.513767
C8 H10 1.102745
C8 H9 1.099853
C11 H13 1.105708
C11 H12 1.102588
C14 H15 1.105482
C14 H16 1.099917
C20 C21 1.405239
C20 C22 1.403360
C21 C23 1.394239
C21 H26 1.093182
C22 C24 1.395355
C22 H27 1.092822
C23 C25 1.395532
C23 H28 1.093208
C24 C25 1.394028
C24 H29 1.093112
C25 H30 1.092909
C31 C32 1.401272
C31 C33 1.400427
C32 C34 1.393377
C32 H37 1.094118
C33 C35 1.395499
C33 H38 1.093755
C34 C36 1.395628
C34 H39 1.093228
C35 C36 1.394649
C35 H40 1.092975
C36 H41 1.092799
C42 C43 1.405316
C42 C44 1.401921
C43 C45 1.393301
C43 H48 1.094478
C44 C46 1.395977
C44 H49 1.092899
C45 C47 1.396361
C45 H50 1.093204
C46 C47 1.393734
C46 H51 1.093051
C47 H52 1.092852
C53 C55 1.402733
C53 C54 1.397856
C54 C56 1.396439
C54 H59 1.093253
C55 C57 1.392177
C55 H60 1.095843
C56 C58 1.393862
C56 H61 1.092985
C57 C58 1.396452
C57 H62 1.093194
C58 H63 1.092806
N64 C93 1.467420
N64 C65 1.385069
N64 C66 1.380737
C65 N68 1.386076
C66 C67 1.353733
C66 H70 1.083221
C67 N68 1.380445
C67 H69 1.083315
N68 C73 1.468323
C71 C72 1.525282
C71 C76 1.521749
C71 H78 1.102911
C71 H77 1.101569
C72 C73 1.531787
C72 H80 1.103928
C72 H79 1.102815
C73 C74 1.530567
C73 H81 1.094358
C74 C75 1.521048
C74 H83 1.104301
C74 H82 1.099640
C75 C76 1.521471
C75 H85 1.104688
C75 H84 1.101484
C76 H87 1.105519
C76 H86 1.101461
C88 C93 1.531672
C88 C89 1.524506
C88 H95 1.103412
C88 H94 1.102483
C89 C90 1.521925
C89 H97 1.102915
C89 H96 1.101587
C90 C91 1.521927
C90 H99 1.105676
C90 H98 1.101446
C91 C92 1.521575
C91 H101 1.104324
C91 H100 1.101472
C92 C93 1.530275
C92 H103 1.104372
C92 H102 1.099869
C93 H104 1.094844

Solvation input

CPCM Dielectric -0.03261412Eh

Parameters:
Epsilon 7.4257
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
Ru 2.0700
Cl 2.3800
P 2.1200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -3532.86934435 Eh
Nuclear Repulsion 9234.99807951 Eh
Electronic Energy -12767.86742385 Eh
One Electron Energy -23283.31222312 Eh
Two Electron Energy 10515.44479927 Eh
Potential Energy -6995.55309530 Eh
Kinetic Energy 3462.68375095 Eh
Virial Ratio 2.02026913

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.65718 0.70716 0.04999
y 12.63988 -12.45585 0.18404
z 91.07391 -90.66297 0.41094
μ [Debye] 1.15152

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3532.86934435 Eh
CPCM Dielectric -0.03261412 Eh
Nuclear Repulsion 9234.99807951 Eh

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