GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6omee01-ecrxt/3t-tbujohnphos-6omee01-ecrxt-orcasp 3t_tbujohnphos_6omee01_ecrxt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5262
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C37H50BO5PPd
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 O23 2.124854
Pd1 O2 1.993742
Pd1 O17 2.195808
Pd1 P27 2.272897
O2 H3 0.978957
H4 C8 1.105540
H5 C7 1.107898
H6 C7 1.105168
C7 C14 1.530223
C7 H11 1.109124
C8 C13 1.533431
C8 H10 1.107634
C8 H9 1.108566
H12 C15 1.105015
C13 C15 1.526483
C13 C14 1.579230
C13 O23 1.456756
C14 C22 1.539950
C14 O18 1.426159
C15 H24 1.105915
C15 H16 1.108754
O17 B21 1.542936
O17 H19 0.976044
O18 B21 1.439414
H20 C22 1.107055
B21 C75 1.619883
B21 O23 1.555618
C22 H26 1.107744
C22 H25 1.108217
P27 C28 1.918988
P27 C30 1.926904
P27 C29 1.880535
C28 C34 1.536306
C28 C36 1.544449
C28 C35 1.535874
C29 C55 1.427658
C29 C59 1.418928
C30 C33 1.538930
C30 C31 1.540227
C30 C32 1.535428
C31 H41 1.106560
C31 H42 1.110580
C31 H40 1.105866
C32 H44 1.105809
C32 H45 1.110681
C32 H43 1.107732
C33 H39 1.110636
C33 H38 1.107407
C33 H37 1.106422
C34 H52 1.110507
C34 H54 1.102093
C34 H53 1.105945
C35 H48 1.105488
C35 H47 1.102040
C35 H46 1.110211
C36 H51 1.103252
C36 H50 1.107575
C36 H49 1.110368
C55 C65 1.497546
C55 C56 1.416115
C56 H61 1.100587
C56 C57 1.399671
C57 H63 1.100523
C57 C58 1.398997
C58 H64 1.100353
C58 C59 1.397843
C59 H62 1.097573
C60 C69 1.402950
C60 H74 1.100732
C60 C65 1.411226
C65 C66 1.410943
C66 C67 1.403286
C66 H72 1.098083
C67 H70 1.100598
C67 C68 1.403473
C68 H71 1.100422
C68 C69 1.403622
C69 H73 1.100619
C75 C77 1.434399
C75 C76 1.393534
C76 C80 1.425826
C76 H87 1.100916
C77 C78 1.386483
C77 H85 1.103930
C78 H86 1.101888
C78 C79 1.427741
C79 C80 1.444815
C79 C84 1.418806
C80 C81 1.423137
C81 C82 1.388278
C81 H89 1.101564
C82 C83 1.427144
C82 H90 1.098244
C83 O91 1.365570
C83 C84 1.395175
C84 H88 1.100194
O91 C92 1.412558
C92 H93 1.113925
C92 H94 1.106241
C92 H95 1.113779

Solvation input

CPCM Dielectric -0.01963059Eh

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
B 1.9200
P 2.1200

Total SCF energy

Value Units
Total Energy -2304.12193920 Eh
Nuclear Repulsion 6747.69814603 Eh
Electronic Energy -9051.82008523 Eh
One Electron Energy -16644.38185337 Eh
Two Electron Energy 7592.56176814 Eh
Potential Energy -4520.69531361 Eh
Kinetic Energy 2216.57337442 Eh
Virial Ratio 2.03949726
MP2 Energy -2307.86858038 Eh
Dispersion correction -0.091506380 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 25.26136 -22.11920 3.14216
y -48.91231 49.04867 0.13636
z 128.36119 -126.79438 1.56681
μ [Debye] 8.93132

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2304.1219392 Eh
CPCM Dielectric -0.01963059 Eh
Nuclear Repulsion 6747.69814603 Eh
MP2 Energy -2307.86858038 Eh
Dispersion correction -0.091506380 Eh

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