GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-84-t3-boh3h2o/3x-tbubrettphos-84-t3-boh3h2o-orcasp 3x-tbubrettphos-84-t3-boh3h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3408
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H64BO8PPd
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 C12 2.020344
Pd1 O2 2.029815
Pd1 O4 2.146971
Pd1 P34 2.444680
O2 H3 0.977165
O4 H6 0.983065
O4 H5 1.031657
O7 H8 0.973361
O7 B9 1.378483
B9 O11 1.397659
B9 O10 1.361906
O10 H29 1.027720
O11 H30 1.006365
C12 C14 1.430749
C12 C13 1.398052
C13 C17 1.429840
C13 H24 1.107502
C14 C15 1.387564
C14 H22 1.100446
C15 H23 1.102242
C15 C16 1.425752
C16 C21 1.425311
C16 C17 1.441817
C17 C18 1.425860
C18 C19 1.387583
C18 H27 1.102058
C19 C20 1.421388
C19 H28 1.100847
C20 H25 1.100579
C20 C21 1.387569
C21 H26 1.101520
O31 H32 0.974388
O31 H33 1.005732
P34 C91 1.947940
P34 C104 1.928206
P34 C35 1.904702
C35 C52 1.426843
C35 C36 1.440104
C36 C37 1.400084
C36 O47 1.364533
C37 H38 1.096751
C37 C39 1.396631
C39 H40 1.097249
C39 C41 1.396866
C41 C52 1.432988
C41 O42 1.369396
O42 C43 1.412468
C43 H44 1.113670
C43 H45 1.105812
C43 H46 1.113714
O47 C48 1.412677
C48 H49 1.112102
C48 H50 1.113403
C48 H51 1.105384
C52 C53 1.505485
C53 C80 1.422750
C53 C54 1.428495
C54 C65 1.407066
C54 C55 1.533337
C55 C60 1.537164
C55 C56 1.541895
C55 H64 1.110366
C56 H59 1.104159
C56 H57 1.109278
C56 H58 1.110232
C60 H62 1.110381
C60 H63 1.106169
C60 H61 1.107190
C65 H66 1.100343
C65 C67 1.403519
C67 C78 1.403244
C67 C68 1.521638
C68 C70 1.536991
C68 C74 1.539016
C68 H69 1.112076
C70 H71 1.108321
C70 H73 1.109871
C70 H72 1.109425
C74 H76 1.109711
C74 H77 1.110124
C74 H75 1.108509
C78 H79 1.101200
C78 C80 1.406486
C80 C81 1.528356
C81 C87 1.538804
C81 H86 1.108044
C81 C82 1.541266
C82 H84 1.110129
C82 H83 1.104146
C82 H85 1.109825
C87 H90 1.106123
C87 H89 1.109022
C87 H88 1.109575
C91 C100 1.539803
C91 C92 1.541896
C91 C96 1.533843
C92 H95 1.110994
C92 H94 1.106013
C92 H93 1.104363
C96 H98 1.103672
C96 H97 1.107063
C96 H99 1.111500
C100 H103 1.105224
C100 H102 1.110739
C100 H101 1.106977
C104 C105 1.533250
C104 C113 1.546133
C104 C109 1.531003
C105 H107 1.098321
C105 H108 1.110576
C105 H106 1.104153
C109 H111 1.111225
C109 H110 1.103156
C109 H112 1.106982
C113 H114 1.104066
C113 H115 1.102235
C113 H116 1.110702

Solvation input

CPCM Dielectric -0.02083176Eh

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 -2689.58823500 Eh
Nuclear Repulsion 8800.42284400 Eh
Electronic Energy -11490.01107900 Eh
One Electron Energy -21271.89536849 Eh
Two Electron Energy 9781.88428949 Eh
Potential Energy -5290.34748980 Eh
Kinetic Energy 2600.75925480 Eh
Virial Ratio 2.03415502
MP2 Energy -2694.03644882 Eh
Dispersion correction -0.105984486 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 199.95416 -198.30216 1.65200
y 8.29440 -10.80648 -2.51208
z 20.05181 -20.01403 0.03778
μ [Debye] 7.64279

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2689.588235 Eh
CPCM Dielectric -0.02083176 Eh
Nuclear Repulsion 8800.422844 Eh
MP2 Energy -2694.03644882 Eh
Dispersion correction -0.105984486 Eh

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