GENERAL INFO

Title: /2g-pcy3/2g-pcy3-42-p1 2g-pcy3-42-p1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1814
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C46H74OP2Pd
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Pd1 C4 2.026943
Pd1 O2 2.044833
Pd1 P73 2.307389
Pd1 P21 2.441960
O2 H3 0.976287
C4 C6 1.431972
C4 C5 1.394764
C5 C9 1.428525
C5 H16 1.101805
C6 H14 1.101283
C6 C7 1.388687
C7 H15 1.102336
C7 C8 1.425684
C8 C9 1.443141
C8 C13 1.425609
C9 C10 1.426879
C10 C11 1.387471
C10 H19 1.101924
C11 H20 1.100948
C11 C12 1.421839
C12 H17 1.100699
C12 C13 1.387656
C13 H18 1.101761
P21 C39 1.866080
P21 C56 1.888787
P21 C22 1.894375
C22 C23 1.537844
C22 H35 1.110553
C22 C36 1.539927
C23 C24 1.534026
C23 H34 1.110559
C23 H33 1.106523
C24 H25 1.110774
C24 H26 1.114386
C24 C27 1.532961
C27 H28 1.110239
C27 C30 1.533226
C27 H29 1.113335
C30 H31 1.114024
C30 C36 1.537792
C30 H32 1.110404
C36 H37 1.111531
C36 H38 1.108082
C39 H55 1.113149
C39 C52 1.536428
C39 C40 1.540869
C40 H41 1.110669
C40 H42 1.109536
C40 C43 1.534832
C43 H51 1.112506
C43 C45 1.534539
C43 H44 1.110634
C45 C48 1.534295
C45 H47 1.110533
C45 H46 1.114251
C48 C52 1.537178
C48 H50 1.113032
C48 H49 1.110791
C52 H53 1.112628
C52 H54 1.110100
C56 H69 1.112547
C56 C57 1.539982
C56 C70 1.539883
C57 C60 1.533241
C57 H59 1.113486
C57 H58 1.110462
C60 H61 1.111322
C60 C63 1.531596
C60 H62 1.113867
C63 H64 1.113125
C63 H68 1.110442
C63 C65 1.532324
C65 H67 1.110301
C65 H66 1.114681
C65 C70 1.534335
C70 H72 1.109057
C70 H71 1.110867
P73 C108 1.880959
P73 C91 1.889691
P73 C74 1.878307
C74 C75 1.543053
C74 C88 1.538271
C74 H87 1.113654
C75 C76 1.536282
C75 H86 1.107926
C75 H85 1.110642
C76 H77 1.110181
C76 C79 1.533392
C76 H78 1.111838
C79 H81 1.113605
C79 C82 1.532991
C79 H80 1.110195
C82 C88 1.535789
C82 H84 1.110334
C82 H83 1.113799
C88 H89 1.110972
C88 H90 1.109819
C91 C104 1.540580
C91 C92 1.539403
C91 H107 1.111216
C92 H94 1.107574
C92 C95 1.534158
C92 H93 1.112428
C95 C97 1.532927
C95 H96 1.110446
C95 H103 1.112091
C97 H99 1.110256
C97 H98 1.113994
C97 C100 1.533210
C100 C104 1.538728
C100 H101 1.110629
C100 H102 1.113171
C104 H105 1.111155
C104 H106 1.108047
C108 H121 1.112171
C108 C122 1.540599
C108 C109 1.533842
C109 H110 1.109524
C109 C112 1.535240
C109 H111 1.108365
C112 H113 1.110779
C112 C115 1.533199
C112 H114 1.113477
C115 H120 1.110056
C115 C117 1.532652
C115 H116 1.113164
C117 H119 1.110180
C117 C122 1.534286
C117 H118 1.113639
C122 H124 1.109221
C122 H123 1.112679

Solvation input

CPCM Dielectric -0.01442932Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
C 1.8500
P 2.1200

Total SCF energy

Value Units
Total Energy -2676.26106603 Eh
Nuclear Repulsion 8644.19218011 Eh
Electronic Energy -11320.45324614 Eh
One Electron Energy -20934.73300252 Eh
Two Electron Energy 9614.27975638 Eh
Potential Energy -5263.97566743 Eh
Kinetic Energy 2587.71460140 Eh
Virial Ratio 2.03421802
MP2 Energy -2680.4101083 Eh
Dispersion correction -0.114348991 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -47.73843 46.29125 -1.44718
y 64.13246 -61.65406 2.47840
z -49.69291 47.99378 -1.69913
μ [Debye] 8.47751

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2676.26106603 Eh
CPCM Dielectric -0.01442932 Eh
Nuclear Repulsion 8644.19218011 Eh
MP2 Energy -2680.4101083 Eh
Dispersion correction -0.114348991 Eh

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