GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-43-t3-lig/3t-tbujohnphos-43-t3-lig-orcasp 3t-tbujohnphos-43-t3-lig-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3800
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C50H64O2P2Pd
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 P23 2.502186
Pd1 O2 2.007819
Pd1 C6 2.002551
Pd1 O4 2.196002
O2 H3 0.977275
O4 H5 1.029817
O4 H119 0.980296
C6 C7 1.397347
C6 C8 1.431125
C7 H18 1.105827
C7 C11 1.429544
C8 C9 1.388235
C8 H16 1.101194
C9 C10 1.425593
C9 H17 1.102365
C10 C11 1.443306
C10 C15 1.425231
C11 C12 1.426638
C12 H21 1.101675
C12 C13 1.388172
C13 H22 1.100818
C13 C14 1.422031
C14 C15 1.388011
C14 H19 1.100546
C15 H20 1.101458
P23 C44 1.889588
P23 C34 1.929902
P23 C24 1.920944
C24 C25 1.541593
C24 C29 1.540075
C24 C33 1.537513
C25 H27 1.111372
C25 H28 1.106488
C25 H26 1.106807
C29 H32 1.103321
C29 H30 1.110402
C29 H31 1.108319
C33 H108 1.111585
C33 H107 1.098791
C33 H109 1.103448
C34 C39 1.543440
C34 C35 1.534696
C34 C43 1.540011
C35 H38 1.111646
C35 H37 1.104557
C35 H36 1.106988
C39 H40 1.108371
C39 H42 1.111650
C39 H41 1.107210
C43 H112 1.108338
C43 H110 1.111458
C43 H111 1.107902
C44 C63 1.419566
C44 C45 1.426926
C45 C46 1.489887
C45 C57 1.416545
C46 C55 1.412049
C46 C47 1.410416
C47 C48 1.402818
C47 H54 1.099390
C48 C50 1.403828
C48 H49 1.100741
C50 H51 1.100493
C50 C52 1.404495
C52 C55 1.402177
C52 H53 1.100690
C55 H56 1.100736
C57 H58 1.100836
C57 C59 1.398078
C59 C61 1.400106
C59 H60 1.100842
C61 H62 1.100758
C61 C63 1.399864
C63 H64 1.104043
P65 C76 1.927871
P65 C66 1.918135
P65 C86 1.871987
C66 C67 1.541666
C66 C72 1.541059
C66 C68 1.535682
C67 H116 1.111301
C67 H117 1.108558
C67 H118 1.106837
C68 H70 1.111729
C68 H69 1.101135
C68 H71 1.104543
C72 H75 1.110936
C72 H74 1.106211
C72 H73 1.109856
C76 C82 1.534131
C76 C77 1.543055
C76 C78 1.538297
C77 H114 1.111293
C77 H115 1.111667
C77 H113 1.108066
C78 H80 1.111129
C78 H81 1.106971
C78 H79 1.107590
C82 H85 1.104205
C82 H84 1.107155
C82 H83 1.111782
C86 C105 1.417876
C86 C87 1.427536
C87 C99 1.414365
C87 C88 1.491899
C88 C89 1.409424
C88 C97 1.412813
C89 C90 1.403318
C89 H96 1.098771
C90 H91 1.100698
C90 C92 1.403447
C92 H93 1.100428
C92 C94 1.404250
C94 H95 1.100615
C94 C97 1.402089
C97 H98 1.100812
C99 H100 1.100871
C99 C101 1.399494
C101 C103 1.399272
C101 H102 1.100629
C103 H104 1.098854
C103 C105 1.401199
C105 H106 1.100220

Solvation input

CPCM Dielectric -0.02090765Eh

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 -2897.27114095 Eh
Nuclear Repulsion 8975.54361692 Eh
Electronic Energy -11872.81475787 Eh
One Electron Energy -21896.96109226 Eh
Two Electron Energy 10024.14633439 Eh
Potential Energy -5705.15222112 Eh
Kinetic Energy 2807.88108017 Eh
Virial Ratio 2.03183542
MP2 Energy -2901.70282874 Eh
Dispersion correction -0.117036328 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 70.93581 -69.94574 0.99007
y 106.38818 -104.33231 2.05587
z -40.43933 38.98536 -1.45397
μ [Debye] 6.87737

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2897.27114095 Eh
CPCM Dielectric -0.02090765 Eh
Nuclear Repulsion 8975.54361692 Eh
MP2 Energy -2901.70282874 Eh
Dispersion correction -0.117036328 Eh

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