GENERAL INFO

Title: C65
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200486
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C48H48Cl2N2O2P2RuS
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 Cl3 2.485680
Ru1 Cl2 2.476654
Ru1 P30 2.292425
Ru1 P4 2.266054
Ru1 N5 2.196317
P4 C60 1.855128
P4 C19 1.848579
P4 C8 1.835438
N5 C31 1.464233
N5 H6 1.023574
N5 H7 1.020857
C8 C17 1.404981
C8 C9 1.401066
C9 C11 1.395367
C9 H10 1.092865
C11 C13 1.394781
C11 H12 1.092805
C13 C15 1.395970
C13 H14 1.092626
C15 C17 1.393696
C15 H16 1.092947
C17 H18 1.095643
C19 C20 1.404476
C19 C28 1.400133
C20 C22 1.394139
C20 H21 1.093888
C22 C24 1.395351
C22 H23 1.093046
C24 C26 1.393889
C24 H25 1.092992
C26 C28 1.395575
C26 H27 1.093337
C28 H29 1.090010
P30 C65 1.860904
P30 C38 1.848562
P30 C49 1.837400
C31 C33 1.539051
C31 C80 1.510566
C31 H32 1.102770
C33 C69 1.510784
C33 N35 1.489232
C33 H34 1.103758
N35 S37 1.799067
N35 H36 1.029259
S37 C93 1.772604
S37 O91 1.462836
S37 O92 1.456479
C38 C39 1.402237
C38 C47 1.399673
C39 C41 1.392966
C39 H40 1.095989
C41 C43 1.394187
C41 H42 1.093120
C43 C45 1.394837
C43 H44 1.092985
C45 C47 1.394994
C45 H46 1.093233
C47 H48 1.092829
C49 C50 1.405989
C49 C58 1.401349
C50 C52 1.392846
C50 H51 1.091862
C52 C54 1.396577
C52 H53 1.093245
C54 C56 1.393495
C54 H55 1.093034
C56 C58 1.396636
C56 H57 1.093029
C58 H59 1.092711
C60 C62 1.516122
C60 H61 1.102342
C60 H68 1.102193
C62 C65 1.525839
C62 H63 1.102229
C62 H64 1.099163
C65 H66 1.101952
C65 H67 1.099077
C69 C70 1.399965
C69 C71 1.398367
C70 C72 1.391840
C70 H75 1.094767
C71 C73 1.395416
C71 H76 1.094934
C72 C74 1.396327
C72 H77 1.093182
C73 C74 1.394597
C73 H78 1.092623
C74 H79 1.092681
C80 C82 1.400730
C80 C81 1.398773
C81 C83 1.394300
C81 H86 1.094224
C82 C84 1.393698
C82 H87 1.095827
C83 C85 1.394795
C83 H88 1.092755
C84 C85 1.395702
C84 H89 1.092754
C85 H90 1.092690
C93 C94 1.395311
C93 C95 1.394837
C94 C96 1.391058
C94 H99 1.095159
C95 C97 1.389561
C95 H100 1.091749
C96 C98 1.404354
C96 H101 1.093288
C97 C98 1.403834
C97 H102 1.093460
C98 C103 1.492429
C103 H105 1.101995
C103 H106 1.098206
C103 H104 1.097216

Solvation input

CPCM Dielectric -0.04109494Eh

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
H 1.2000
C 1.8500
S 2.4900
O 2.2940

Total SCF energy

Value Units
Total Energy -4214.33324078 Eh
Nuclear Repulsion 11050.87222424 Eh
Electronic Energy -15265.20546502 Eh
One Electron Energy -27845.56169348 Eh
Two Electron Energy 12580.35622845 Eh
Potential Energy -8356.65880234 Eh
Kinetic Energy 4142.32556156 Eh
Virial Ratio 2.01738339

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -66.28735 64.64540 -1.64195
y -5.79384 7.81025 2.01641
z 33.92806 -32.86726 1.06080
μ [Debye] 7.13843

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4214.33324078 Eh
Final Single Point Energy -4214.33324078
CPCM Dielectric -0.04109494 Eh
Nuclear Repulsion 11050.87222424 Eh

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