GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-39-t2-lig/3t-tbujohnphos-39-t2-lig-orcasp 3t-tbujohnphos-39-t2-lig-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3808
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C50H65BO4P2Pd
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 O2 2.005194
Pd1 C9 2.008538
Pd1 O4 2.192915
O2 H3 0.977632
O4 B7 1.387626
O4 H6 1.045179
O5 H26 0.987273
O5 B7 1.371929
B7 O8 1.375217
O8 H27 0.973549
C9 C10 1.394857
C9 C11 1.430339
C10 C14 1.428321
C10 H21 1.101937
C11 H19 1.101226
C11 C12 1.389168
C12 H20 1.102287
C12 C13 1.424958
C13 C14 1.442849
C13 C18 1.425530
C14 C15 1.427225
C15 C16 1.387937
C15 H24 1.101577
C16 H25 1.100857
C16 C17 1.422365
C17 H22 1.100612
C17 C18 1.387699
C18 H23 1.101511
P28 C49 1.888287
P28 C39 1.931692
P28 C29 1.922414
C29 C38 1.538412
C29 C30 1.540471
C29 C34 1.540335
C30 H32 1.110934
C30 H31 1.105615
C30 H33 1.104509
C34 H37 1.103182
C34 H36 1.108317
C34 H35 1.110713
C38 H113 1.111359
C38 H112 1.099728
C38 H114 1.103698
C39 C48 1.539953
C39 C40 1.534830
C39 C44 1.543894
C40 H43 1.111533
C40 H42 1.104216
C40 H41 1.106554
C44 H47 1.111517
C44 H45 1.108796
C44 H46 1.107237
C48 H115 1.111347
C48 H117 1.108290
C48 H116 1.107653
C49 C68 1.420533
C49 C50 1.426733
C50 C62 1.416378
C50 C51 1.489909
C51 C60 1.412135
C51 C52 1.410516
C52 C53 1.402907
C52 H59 1.099275
C53 C55 1.403729
C53 H54 1.100690
C55 H56 1.100455
C55 C57 1.404445
C57 C60 1.402055
C57 H58 1.100653
C60 H61 1.100798
C62 H63 1.100839
C62 C64 1.398182
C64 C66 1.400422
C64 H65 1.100679
C66 H67 1.100704
C66 C68 1.400374
C68 H69 1.105162
P70 C81 1.929465
P70 C71 1.916660
P70 C91 1.867287
C71 C73 1.535716
C71 C72 1.542643
C71 C77 1.541878
C72 H122 1.108827
C72 H121 1.111241
C72 H123 1.106768
C73 H74 1.101268
C73 H75 1.111666
C73 H76 1.104649
C77 H78 1.108897
C77 H80 1.111333
C77 H79 1.106346
C81 C82 1.543023
C81 C87 1.534211
C81 C83 1.538093
C82 H119 1.111441
C82 H120 1.110547
C82 H118 1.107575
C83 H85 1.111296
C83 H86 1.106743
C83 H84 1.107255
C87 H88 1.111838
C87 H89 1.107145
C87 H90 1.104370
C91 C92 1.426702
C91 C110 1.417582
C92 C104 1.413992
C92 C93 1.492461
C93 C102 1.412542
C93 C94 1.409528
C94 C95 1.403345
C94 H101 1.098805
C95 C97 1.403474
C95 H96 1.100724
C97 H98 1.100454
C97 C99 1.404179
C99 C102 1.402231
C99 H100 1.100635
C102 H103 1.100729
C104 C106 1.399767
C104 H105 1.100914
C106 H107 1.100688
C106 C108 1.399260
C108 H109 1.098979
C108 C110 1.401095
C110 H111 1.099967

Solvation input

CPCM Dielectric -0.02165350Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
B 1.9200
C 1.8500
P 2.1200

Total SCF energy

Value Units
Total Energy -3072.93427758 Eh
Nuclear Repulsion 9932.50583504 Eh
Electronic Energy -13005.44011261 Eh
One Electron Energy -24050.80446141 Eh
Two Electron Energy 11045.36434879 Eh
Potential Energy -6055.99535164 Eh
Kinetic Energy 2983.06107407 Eh
Virial Ratio 2.03012785
MP2 Energy -3077.6213621 Eh
Dispersion correction -0.122976599 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 71.30055 -70.92115 0.37940
y 108.66653 -106.37646 2.29007
z -43.85084 42.57028 -1.28056
μ [Debye] 6.73849

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3072.93427758 Eh
CPCM Dielectric -0.0216535 Eh
Nuclear Repulsion 9932.50583504 Eh
MP2 Energy -3077.6213621 Eh
Dispersion correction -0.122976599 Eh

Report data Creative Commons License
This HTML file Creative Commons License