GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6omee16-et2/3t-tbujohnphos-6omee16-et2-orcasp 3t_tbujohnphos_6omee16_et2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5238
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 O2 1.994353
Pd1 C75 2.009081
Pd1 O17 2.228203
Pd1 P27 2.455194
O2 H3 0.977429
H4 C8 1.108005
H5 C7 1.107622
H6 C7 1.105384
C7 C14 1.525079
C7 H11 1.108271
C8 H9 1.107507
C8 H10 1.107337
C8 C13 1.532639
H12 C15 1.105293
C13 C14 1.591969
C13 C15 1.525264
C13 O23 1.455624
C14 C22 1.529602
C14 O18 1.464608
C15 H24 1.107638
C15 H16 1.108258
O17 B21 1.384180
O17 H19 0.985745
O18 B21 1.372098
H20 C22 1.107294
B21 O23 1.368081
C22 H25 1.105285
C22 H26 1.106993
P27 C28 1.924405
P27 C29 1.868313
P27 C30 1.940514
C28 C36 1.541002
C28 C34 1.535999
C28 C35 1.541842
C29 C59 1.415340
C29 C55 1.427863
C30 C33 1.540708
C30 C32 1.545037
C30 C31 1.537147
C31 H41 1.106315
C31 H40 1.106378
C31 H42 1.111527
C32 H43 1.108200
C32 H44 1.111915
C32 H45 1.106228
C33 H39 1.106174
C33 H38 1.111208
C33 H37 1.107097
C34 H52 1.111387
C34 H53 1.105753
C34 H54 1.106955
C35 H48 1.110104
C35 H47 1.111241
C35 H46 1.109224
C36 H51 1.111369
C36 H50 1.107560
C36 H49 1.109512
C55 C56 1.417849
C55 C60 1.490197
C56 H61 1.100338
C56 C57 1.397241
C57 H63 1.100540
C57 C58 1.401187
C58 C59 1.399509
C58 H64 1.100508
C59 H62 1.095638
C60 C65 1.418486
C60 C69 1.413049
C65 H72 1.101229
C65 C66 1.405680
C66 C67 1.405797
C66 H73 1.100392
C67 H70 1.100291
C67 C68 1.402057
C68 C69 1.405410
C68 H71 1.099718
C69 H74 1.095982
C75 C77 1.432513
C75 C76 1.390769
C76 C80 1.428966
C76 H87 1.100792
C77 H85 1.101336
C77 C78 1.387576
C78 H86 1.102259
C78 C79 1.428819
C79 C80 1.444195
C79 C84 1.419390
C80 C81 1.422383
C81 H89 1.101821
C81 C82 1.388930
C82 C83 1.426664
C82 H90 1.098293
C83 C84 1.395209
C83 O91 1.366782
C84 H88 1.100267
O91 C92 1.411846
C92 H94 1.113980
C92 H93 1.106305
C92 H95 1.114197

Solvation input

CPCM Dielectric -0.01917526Eh

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 -2304.14063679 Eh
Nuclear Repulsion 6748.16415603 Eh
Electronic Energy -9052.30479282 Eh
One Electron Energy -16646.77401222 Eh
Two Electron Energy 7594.46921941 Eh
Potential Energy -4520.82874691 Eh
Kinetic Energy 2216.68811012 Eh
Virial Ratio 2.03945189
MP2 Energy -2307.88480149 Eh
Dispersion correction -0.090038194 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.85343 17.70304 -2.15039
y -88.68260 86.52653 -2.15606
z 2.93308 -4.09136 -1.15828
μ [Debye] 8.28110

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2304.14063679 Eh
CPCM Dielectric -0.01917526 Eh
Nuclear Repulsion 6748.16415603 Eh
MP2 Energy -2307.88480149 Eh
Dispersion correction -0.090038194 Eh

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