GENERAL INFO

Title: C28
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200523
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C49H53Cl2N3P2Ru
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 Cl3 2.499627
Ru1 Cl2 2.493233
Ru1 P6 2.467697
Ru1 P4 2.364931
Ru1 N5 2.298578
Ru1 C65 2.056600
P4 C8 1.861913
P4 C20 1.852124
P4 C31 1.837118
N5 C11 1.460714
N5 C14 1.459547
N5 H17 1.025982
P6 C7 1.856215
P6 C42 1.847356
P6 C53 1.846648
C7 C14 1.506425
C7 H18 1.102306
C7 H19 1.099776
C8 C11 1.506622
C8 H10 1.102801
C8 H9 1.099211
C11 H13 1.105704
C11 H12 1.102115
C14 H15 1.105784
C14 H16 1.100953
C20 C21 1.405224
C20 C22 1.402786
C21 C23 1.393980
C21 H26 1.091788
C22 C24 1.395264
C22 H27 1.092007
C23 C25 1.394727
C23 H28 1.093406
C24 C25 1.394159
C24 H29 1.093492
C25 H30 1.093249
C31 C33 1.403080
C31 C32 1.398587
C32 C34 1.394761
C32 H37 1.092647
C33 C35 1.394017
C33 H38 1.093640
C34 C36 1.394197
C34 H39 1.093111
C35 C36 1.395442
C35 H40 1.092886
C36 H41 1.092819
C42 C43 1.405418
C42 C44 1.401110
C43 C45 1.391812
C43 H48 1.094655
C44 C46 1.396758
C44 H49 1.092468
C45 C47 1.395609
C45 H50 1.093450
C46 C47 1.393765
C46 H51 1.093249
C47 H52 1.093345
C53 C54 1.402965
C53 C55 1.402394
C54 C56 1.394190
C54 H59 1.090677
C55 C57 1.394005
C55 H60 1.089785
C56 C58 1.393687
C56 H61 1.092902
C57 C58 1.393696
C57 H62 1.093120
C58 H63 1.092687
N64 C79 1.442040
N64 C65 1.398850
N64 C66 1.389717
C65 N68 1.392999
C66 C67 1.347411
C66 H70 1.086382
C67 N68 1.386397
C67 H69 1.085863
N68 C71 1.434590
C71 C72 1.406013
C71 C73 1.405197
C72 C99 1.491916
C72 C74 1.396179
C73 C103 1.494590
C73 C75 1.399632
C74 C76 1.399712
C74 H77 1.094969
C75 C76 1.397097
C75 H78 1.094848
C76 C107 1.495768
C79 C81 1.408135
C79 C80 1.404973
C80 C87 1.491317
C80 C82 1.398201
C81 C91 1.491968
C81 C83 1.398594
C82 C84 1.395195
C82 H85 1.094865
C83 C84 1.400344
C83 H86 1.095081
C84 C95 1.495545
C87 H90 1.103645
C87 H89 1.098355
C87 H88 1.097805
C91 H94 1.100694
C91 H93 1.098730
C91 H92 1.097760
C95 H98 1.101461
C95 H96 1.100495
C95 H97 1.098193
C99 H100 1.103755
C99 H102 1.098107
C99 H101 1.097515
C103 H106 1.101955
C103 H104 1.098805
C103 H105 1.097082
C107 H109 1.100870
C107 H110 1.100827
C107 H108 1.098166

Solvation input

CPCM Dielectric -0.03389937Eh

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 -3761.50796571 Eh
Nuclear Repulsion 10684.11414984 Eh
Electronic Energy -14445.62211555 Eh
One Electron Energy -26485.65195029 Eh
Two Electron Energy 12040.02983473 Eh
Potential Energy -7452.04221621 Eh
Kinetic Energy 3690.53425050 Eh
Virial Ratio 2.01923128

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.47942 3.47276 -0.00666
y -6.68763 6.20735 -0.48028
z 62.01042 -61.44449 0.56593
μ [Debye] 1.88675

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3761.50796571 Eh
CPCM Dielectric -0.03389937 Eh
Nuclear Repulsion 10684.11414984 Eh

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