GENERAL INFO

Title: /3i-xphos/3i-xphos-38-ts-yb-c1 3i-xphos-38-ts-yb-c1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1104
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H62BO5PPd
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 2.015686
Pd1 O4 2.118667
Pd1 P31 2.247144
O2 H3 0.979578
O4 H6 0.978106
O4 B7 1.551570
O5 H27 0.973693
O5 B7 1.435102
B7 C9 1.643247
B7 O8 1.487689
O8 H26 0.973400
C9 C11 1.434964
C9 C10 1.406944
C10 C14 1.433154
C10 H21 1.100836
C11 H19 1.100686
C11 C12 1.384259
C12 C13 1.428898
C12 H20 1.102294
C13 C18 1.424850
C13 C14 1.440731
C14 C15 1.424479
C15 C16 1.389571
C15 H24 1.101322
C16 C17 1.420359
C16 H25 1.100845
C17 H22 1.100525
C17 C18 1.389377
C18 H23 1.101402
O28 H30 0.975468
O28 H29 1.019420
P31 C66 1.861667
P31 C32 1.873696
P31 C49 1.870520
C32 C33 1.538125
C32 H48 1.113340
C32 C45 1.535912
C33 H43 1.111988
C33 H44 1.107221
C33 C34 1.536296
C34 C36 1.533607
C34 H42 1.113201
C34 H35 1.109938
C36 H37 1.110272
C36 H38 1.113431
C36 C39 1.533197
C39 C45 1.535591
C39 H40 1.110687
C39 H41 1.113521
C45 H46 1.112173
C45 H47 1.105229
C49 C50 1.540679
C49 C62 1.538226
C49 H65 1.108204
C50 H61 1.105851
C50 H60 1.112023
C50 C51 1.531858
C51 H59 1.112472
C51 C53 1.532444
C51 H52 1.110570
C53 C56 1.533078
C53 H54 1.111011
C53 H55 1.111874
C56 H58 1.113994
C56 H57 1.110486
C56 C62 1.536858
C62 H63 1.107473
C62 H64 1.107253
C66 C75 1.426365
C66 C67 1.418612
C67 H68 1.101136
C67 C69 1.398520
C69 H70 1.100271
C69 C71 1.401520
C71 C73 1.398855
C71 H72 1.100362
C73 H74 1.100354
C73 C75 1.416651
C75 C76 1.506939
C76 C103 1.423095
C76 C77 1.425334
C77 C88 1.407321
C77 C78 1.525773
C78 C83 1.541004
C78 C79 1.535065
C78 H87 1.108925
C79 H80 1.110172
C79 H82 1.106952
C79 H81 1.107819
C83 H85 1.110306
C83 H86 1.106423
C83 H84 1.109541
C88 C90 1.403661
C88 H89 1.100358
C90 C91 1.521810
C90 C101 1.404098
C91 H92 1.112001
C91 C93 1.536973
C91 C97 1.539379
C93 H96 1.109874
C93 H94 1.109282
C93 H95 1.108314
C97 H100 1.108336
C97 H99 1.109480
C97 H98 1.110124
C101 H102 1.100581
C101 C103 1.405974
C103 C104 1.524893
C104 C105 1.540037
C104 H109 1.108131
C104 C110 1.537299
C105 H108 1.109849
C105 H107 1.107191
C105 H106 1.109701
C110 H113 1.108654
C110 H111 1.109004
C110 H112 1.109292

Solvation input

CPCM Dielectric -0.01824122Eh

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 -2539.23808746 Eh
Nuclear Repulsion 8536.33045666 Eh
Electronic Energy -11075.56854412 Eh
One Electron Energy -20532.95591677 Eh
Two Electron Energy 9457.38737266 Eh
Potential Energy -4990.11205682 Eh
Kinetic Energy 2450.87396936 Eh
Virial Ratio 2.03605413
MP2 Energy -2543.4815273 Eh
Dispersion correction -0.109576494 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 214.96444 -212.20797 2.75647
y -9.64319 7.85645 -1.78673
z -78.74616 78.17017 -0.57599
μ [Debye] 8.47693

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2539.23808746 Eh
CPCM Dielectric -0.01824122 Eh
Nuclear Repulsion 8536.33045666 Eh
MP2 Energy -2543.4815273 Eh
Dispersion correction -0.109576494 Eh

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