GENERAL INFO

Title: NMR_4@CB7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328420
Program: Orca 5.0.4 - RELEASE
Author: Novotny, Jan
Formula: C53H52ClF5N31O14Pt
Calculation type: Single point
Method: DFT ( B3LYP )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
Pt1 N6 2.077193
Pt1 Cl10 2.335784
Pt1 N11 2.046915
Pt1 N2 2.098891
N2 H3 1.016361
N2 H4 1.015186
N2 H5 1.016105
N6 H9 1.016971
N6 H8 1.016244
N6 H7 1.016393
N11 C16 1.344354
N11 C12 1.343434
C12 H17 1.078991
C12 C13 1.380921
C13 C14 1.395983
C13 H18 1.078602
C14 C21 1.480894
C14 C15 1.395206
C15 H19 1.078795
C15 C16 1.380231
C16 H20 1.078309
C21 C22 1.395740
C21 C26 1.395461
C22 F27 1.339005
C22 C23 1.384749
C23 C24 1.385941
C23 F28 1.334460
C24 F29 1.330181
C24 C25 1.386642
C25 C26 1.385392
C25 F30 1.333788
C26 F31 1.338390
N32 C33 1.446072
N32 C36 1.449034
N32 C48 1.376449
C33 H34 1.086341
C33 N65 1.446524
C33 H35 1.092630
C36 H37 1.091958
C36 C45 1.555676
C36 N38 1.450328
N38 C42 1.377407
N38 C39 1.446875
C39 H40 1.086341
C39 N62 1.446413
C39 H41 1.092595
C42 O43 1.221269
C42 N44 1.376810
N44 C147 1.446390
N44 C45 1.448607
C45 H46 1.091887
C45 N47 1.450604
N47 C141 1.446464
N47 C48 1.376878
C48 O49 1.221364
N50 C66 1.376904
N50 C54 1.449704
N50 C51 1.446581
C51 H53 1.092556
C51 H52 1.086332
C51 N83 1.446162
C54 N56 1.449658
C54 H55 1.092022
C54 C63 1.555861
N56 C60 1.376915
N56 C57 1.446302
C57 H58 1.086213
C57 N80 1.446962
C57 H59 1.092690
C60 O61 1.221426
C60 N62 1.376883
N62 C63 1.449814
C63 H64 1.091925
C63 N65 1.449780
N65 C66 1.376743
C66 O67 1.221304
N68 C72 1.449759
N68 C84 1.376806
N68 C69 1.446211
C69 H71 1.092845
C69 H70 1.086280
C69 N101 1.446730
C72 H73 1.092079
C72 C81 1.555747
C72 N74 1.450035
N74 C78 1.377169
N74 C75 1.446865
C75 H77 1.092926
C75 N98 1.446085
C75 H76 1.086331
C78 O79 1.221185
C78 N80 1.376844
N80 C81 1.449742
C81 H82 1.091957
C81 N83 1.449816
N83 C84 1.376938
C84 O85 1.221383
N86 C87 1.446581
N86 C90 1.449939
N86 C102 1.376656
C87 H89 1.092594
C87 N119 1.446679
C87 H88 1.086334
C90 H91 1.091927
C90 N92 1.449833
C90 C99 1.556052
N92 C93 1.446526
N92 C96 1.376587
C93 N116 1.446354
C93 H94 1.086348
C93 H95 1.092457
C96 O97 1.221405
C96 N98 1.376571
N98 C99 1.450014
C99 H100 1.091962
C99 N101 1.449595
N101 C102 1.377130
C102 O103 1.221344
N104 C108 1.448611
N104 C120 1.376936
N104 C105 1.446331
C105 H107 1.092534
C105 H106 1.086282
C105 N137 1.446412
C108 H109 1.091969
C108 C117 1.555384
C108 N110 1.450802
N110 C114 1.377201
N110 C111 1.446974
C111 H112 1.086283
C111 H113 1.092811
C111 N134 1.446488
C114 N116 1.376755
C114 O115 1.221325
N116 C117 1.448630
C117 H118 1.091894
C117 N119 1.450351
N119 C120 1.377270
C120 O121 1.221458
N122 C123 1.446719
N122 C126 1.450192
N122 C138 1.376806
C123 H124 1.086338
C123 N155 1.446049
C123 H125 1.092550
C126 H127 1.092287
C126 N128 1.449382
C126 C135 1.555597
N128 C132 1.377154
N128 C129 1.446208
C129 H130 1.086342
C129 N152 1.446981
C129 H131 1.092748
C132 O133 1.221418
C132 N134 1.377032
N134 C135 1.450062
C135 H136 1.091961
C135 N137 1.449520
N137 C138 1.376580
C138 O139 1.221329
N140 C156 1.377037
N140 C144 1.450484
N140 C141 1.446217
C141 H143 1.092737
C141 H142 1.086325
C144 H145 1.091919
C144 C153 1.555494
C144 N146 1.449152
N146 C150 1.376627
N146 C147 1.446320
C147 H148 1.086338
C147 H149 1.092504
C150 N152 1.376756
C150 O151 1.221318
N152 C153 1.450546
C153 H154 1.091850
C153 N155 1.449263
N155 C156 1.376795
C156 O157 1.221499

Solvation input

CPCM Dielectric -0.31283406Eh

Parameters:
Epsilon 80.4000
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
Pt 2.0640
N 1.8600
H 1.3200
Cl 2.1000
C 2.0400
F 1.7640
O 1.8240

Total SCF energy

Value Units
Total Energy -5879.80040610 Eh
Nuclear Repulsion 27562.79174221 Eh
Electronic Energy -33442.59214831 Eh
One Electron Energy -63058.19491269 Eh
Two Electron Energy 29615.60276438 Eh
Potential Energy -11658.32677936 Eh
Kinetic Energy 5778.52637326 Eh
Virial Ratio 2.01752593
Dispersion correction -0.499710940 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.46280 0.79672 -0.66608
y 8.68123 -4.22053 4.46070
z -625.54470 633.19166 7.64695
μ [Debye] 22.56587

Frontier orbitals

All Homo/Lumo range:

NMR Shielding Tensors

Atom Paramagnetic (ppm) Diamagnetic (ppm) Spin-orbit () Total (ppm)
H(16) 59.252 -36.644 22.608
H(17) 67.162 -42.739 24.423
H(18) 67.270 -42.823 24.447
H(19) 59.004 -36.510 22.493
F(26) 504.667 -201.108 303.559
F(27) 492.832 -174.471 318.361
F(28) 469.011 -132.429 336.582
F(29) 493.362 -180.522 312.840
F(30) 503.651 -205.161 298.491

Final results

Total Energy -5879.8004061 Eh
Final Single Point Energy -5880.30011704
CPCM Dielectric -0.31283406 Eh
Nuclear Repulsion 27562.79174221 Eh
Dispersion correction -0.499710940 Eh

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