GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-03-c1/3w-tbuxphos-03-c1-orcasp 3w-tbuxphos-03-c1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3650
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C39H56BO4PPd
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 O4 2.093025
Pd1 P28 2.301822
Pd1 O2 1.999426
O2 H3 0.981609
O4 B7 1.579098
O4 H6 0.986320
O5 B7 1.441070
O5 H27 0.972812
B7 C9 1.648540
B7 O8 1.441849
O8 H26 0.971648
C9 C11 1.438392
C9 C10 1.413201
C10 H21 1.104431
C10 C14 1.440942
C11 H19 1.100958
C11 C12 1.379388
C12 H20 1.102508
C12 C13 1.434449
C13 C18 1.421787
C13 C14 1.439168
C14 C15 1.421842
C15 C16 1.390755
C15 H24 1.099925
C16 H25 1.100707
C16 C17 1.417517
C17 C18 1.390704
C17 H22 1.100603
C18 H23 1.101538
P28 C42 1.938432
P28 C29 1.928256
P28 C55 1.875832
C29 C34 1.535518
C29 C30 1.537064
C29 C38 1.536735
C30 H32 1.104956
C30 H31 1.107889
C30 H33 1.109932
C34 H35 1.109285
C34 H37 1.103999
C34 H36 1.106656
C38 H39 1.105923
C38 H41 1.111091
C38 H40 1.104934
C42 C47 1.538229
C42 C51 1.544582
C42 C43 1.539231
C43 H45 1.107775
C43 H46 1.110612
C43 H44 1.106420
C47 H48 1.106776
C47 H49 1.110613
C47 H50 1.106085
C51 H52 1.106714
C51 H53 1.110992
C51 H54 1.106950
C55 C98 1.417099
C55 C56 1.428970
C56 C57 1.502031
C56 C95 1.416447
C57 C84 1.416721
C57 C58 1.428358
C58 C59 1.407017
C58 C74 1.529377
C59 H73 1.101274
C59 C60 1.406467
C60 C61 1.522446
C60 C71 1.402544
C61 H66 1.113508
C61 C62 1.532143
C61 C67 1.542663
C62 H65 1.109819
C62 H64 1.108728
C62 H63 1.108319
C67 H69 1.109466
C67 H70 1.108622
C67 H68 1.109428
C71 H72 1.098227
C71 C84 1.407722
C74 C75 1.539947
C74 H83 1.108956
C74 C79 1.537814
C75 H78 1.109453
C75 H77 1.107090
C75 H76 1.109925
C79 H82 1.108801
C79 H81 1.109659
C79 H80 1.107996
C84 C85 1.521322
C85 C86 1.540206
C85 H90 1.107516
C85 C91 1.532049
C86 H87 1.109752
C86 H88 1.107542
C86 H89 1.109798
C91 H93 1.109322
C91 H94 1.108595
C91 H92 1.106845
C95 H99 1.100196
C95 C96 1.397870
C96 C97 1.399763
C96 H100 1.100404
C97 H101 1.100282
C97 C98 1.399137
C98 H102 1.094940

Solvation input

CPCM Dielectric -0.01962625Eh

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 -2308.59947963 Eh
Nuclear Repulsion 7302.63621227 Eh
Electronic Energy -9611.23569190 Eh
One Electron Energy -17756.24537021 Eh
Two Electron Energy 8145.00967831 Eh
Potential Energy -4529.61787332 Eh
Kinetic Energy 2221.01839369 Eh
Virial Ratio 2.03943285
MP2 Energy -2312.43486256 Eh
Dispersion correction -0.100298511 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 64.12377 -63.07427 1.04950
y -47.65124 44.28672 -3.36453
z 46.92864 -44.97413 1.95451
μ [Debye] 10.24367

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2308.59947963 Eh
CPCM Dielectric -0.01962625 Eh
Nuclear Repulsion 7302.63621227 Eh
MP2 Energy -2312.43486256 Eh
Dispersion correction -0.100298511 Eh

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