GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-70-t4ob-2h2o/3x-tbubrettphos-70-t4ob-2h2o-orcasp 3x-tbubrettphos-70-t4ob-2h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3438
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 O2 1.984642
Pd1 O27 2.079740
Pd1 P34 2.327835
O2 H3 0.978804
H4 C5 1.096795
C5 C7 1.426111
C5 C6 1.382068
C6 H17 1.102027
C6 C10 1.432381
C7 C8 1.406187
C7 H15 1.099797
C8 C9 1.436651
C8 H16 1.099196
C9 C14 1.421094
C9 C10 1.437749
C10 C11 1.421372
C11 H20 1.101427
C11 C12 1.390142
C12 C13 1.418752
C12 H21 1.100897
C13 C14 1.390123
C13 H18 1.100634
C14 H19 1.100540
O22 H23 0.973615
O22 B25 1.394224
H24 O26 0.974458
B25 O26 1.401431
B25 O27 1.348227
O28 H29 0.979146
O28 H31 0.986244
H30 O32 1.006059
O32 H33 0.974005
P34 C35 1.953930
P34 C104 1.947005
P34 C48 1.889799
C35 C40 1.538581
C35 C36 1.543779
C35 C44 1.539745
C36 H38 1.108356
C36 H39 1.103313
C36 H37 1.111099
C40 H41 1.110529
C40 H43 1.099840
C40 H42 1.105475
C44 H47 1.104688
C44 H45 1.105378
C44 H46 1.111058
C48 C65 1.427508
C48 C49 1.432741
C49 C55 1.401119
C49 O50 1.363301
O50 C51 1.413170
C51 H54 1.106346
C51 H52 1.112943
C51 H53 1.112138
C55 H56 1.096820
C55 C57 1.397180
C57 C59 1.398666
C57 H58 1.097320
C59 C65 1.432954
C59 O60 1.366987
O60 C61 1.412857
C61 H62 1.105644
C61 H64 1.113727
C61 H63 1.113485
C65 C66 1.507159
C66 C93 1.417711
C66 C67 1.428470
C67 C78 1.407389
C67 C68 1.529461
C68 C73 1.540508
C68 C69 1.537434
C68 H77 1.107111
C69 H72 1.110044
C69 H70 1.107727
C69 H71 1.109045
C73 H76 1.110186
C73 H75 1.109561
C73 H74 1.106705
C78 H79 1.099209
C78 C80 1.403985
C80 C91 1.403719
C80 C81 1.524378
C81 C83 1.533340
C81 C87 1.541332
C81 H82 1.113529
C83 H86 1.108399
C83 H85 1.108420
C83 H84 1.109643
C87 H88 1.109647
C87 H90 1.108150
C87 H89 1.109960
C91 H92 1.102413
C91 C93 1.405747
C93 C94 1.521921
C94 C96 1.538594
C94 H95 1.107653
C94 C100 1.533548
C96 H98 1.106355
C96 H97 1.109621
C96 H99 1.110034
C100 H102 1.109575
C100 H103 1.108875
C100 H101 1.106312
C104 C113 1.539954
C104 C105 1.538690
C104 C109 1.537286
C105 H107 1.103702
C105 H108 1.111668
C105 H106 1.107873
C109 H112 1.111344
C109 H111 1.103198
C109 H110 1.106348
C113 H116 1.112069
C113 H114 1.101810
C113 H115 1.105023

Solvation input

CPCM Dielectric -0.02158693Eh

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 -2689.59577821 Eh
Nuclear Repulsion 9241.54348864 Eh
Electronic Energy -11931.13926685 Eh
One Electron Energy -22154.46056952 Eh
Two Electron Energy 10223.32130267 Eh
Potential Energy -5290.45717431 Eh
Kinetic Energy 2600.86139611 Eh
Virial Ratio 2.03411731
MP2 Energy -2694.0471866 Eh
Dispersion correction -0.112738736 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -115.90556 111.46921 -4.43635
y -13.02969 10.24084 -2.78885
z 10.80321 -10.58785 0.21536
μ [Debye] 13.33058

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2689.59577821 Eh
CPCM Dielectric -0.02158693 Eh
Nuclear Repulsion 9241.54348864 Eh
MP2 Energy -2694.0471866 Eh
Dispersion correction -0.112738736 Eh

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