GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-22-c5/3x-tbubrettphos-22-c5-orcasp 3x-tbubrettphos-22-c5-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3482
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H62BO7PPd
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 P31 2.301409
Pd1 O2 2.133896
Pd1 C10 1.977959
O2 B4 1.357413
H3 O27 1.026878
B4 O6 1.401087
B4 O5 1.405437
O5 H29 0.977407
O6 H30 0.973742
O7 H9 0.986067
O7 H8 0.977151
C10 C11 1.397419
C10 C12 1.426830
C11 C15 1.428988
C11 H22 1.100939
C12 H20 1.095036
C12 C13 1.389355
C13 H21 1.102029
C13 C14 1.423976
C14 C15 1.442880
C14 C19 1.425185
C15 C16 1.427774
C16 H25 1.101574
C16 C17 1.387291
C17 C18 1.422086
C17 H26 1.100843
C18 C19 1.387433
C18 H23 1.100591
C19 H24 1.101668
O27 H28 0.981089
P31 C32 1.958494
P31 C45 1.932806
P31 C58 1.922025
C32 C37 1.542424
C32 C33 1.540800
C32 C41 1.531910
C33 H36 1.103883
C33 H35 1.110321
C33 H34 1.105205
C37 H39 1.107559
C37 H40 1.110511
C37 H38 1.102146
C41 H42 1.103617
C41 H43 1.107267
C41 H44 1.111082
C45 C46 1.533178
C45 C50 1.545884
C45 C54 1.533133
C46 H48 1.108657
C46 H47 1.098442
C46 H49 1.110617
C50 H53 1.102518
C50 H51 1.108497
C50 H52 1.110273
C54 H57 1.101148
C54 H55 1.106006
C54 H56 1.110861
C58 C75 1.436240
C58 C59 1.441365
C59 O70 1.355273
C59 C60 1.399658
C60 H61 1.096580
C60 C62 1.393541
C62 C64 1.397737
C62 H63 1.097081
C64 C75 1.433424
C64 O65 1.370964
O65 C66 1.414099
C66 H69 1.105687
C66 H68 1.113341
C66 H67 1.113278
O70 C71 1.414458
C71 H72 1.112961
C71 H74 1.110721
C71 H73 1.105293
C75 C76 1.512297
C76 C103 1.430007
C76 C77 1.422931
C77 C78 1.526418
C77 C88 1.407892
C78 C84 1.537810
C78 C79 1.541506
C78 H83 1.107252
C79 H81 1.104628
C79 H82 1.110099
C79 H80 1.109746
C84 H85 1.108786
C84 H86 1.109293
C84 H87 1.107245
C88 H89 1.101302
C88 C90 1.401501
C90 C93 1.521000
C90 C91 1.404317
C91 C103 1.404783
C91 H92 1.100790
C93 C99 1.539332
C93 H94 1.112241
C93 C95 1.536780
C95 H96 1.109727
C95 H97 1.109256
C95 H98 1.108340
C99 H102 1.109985
C99 H101 1.108642
C99 H100 1.109603
C103 C104 1.532769
C104 C110 1.539172
C104 C106 1.543385
C104 H105 1.108315
C106 H107 1.109832
C106 H109 1.104109
C106 H108 1.109888
C110 H112 1.109250
C110 H113 1.105218
C110 H111 1.108957

Solvation input

CPCM Dielectric -0.02001065Eh

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 -2613.33177443 Eh
Nuclear Repulsion 8682.77400058 Eh
Electronic Energy -11296.10577502 Eh
One Electron Energy -20930.39689451 Eh
Two Electron Energy 9634.29111949 Eh
Potential Energy -5138.12377182 Eh
Kinetic Energy 2524.79199739 Eh
Virial Ratio 2.03506815
MP2 Energy -2617.66629852 Eh
Dispersion correction -0.108758796 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -228.41703 225.41366 -3.00337
y -61.31779 59.92533 -1.39247
z 60.85181 -62.45192 -1.60011
μ [Debye] 9.34592

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2613.33177443 Eh
CPCM Dielectric -0.02001065 Eh
Nuclear Repulsion 8682.77400058 Eh
MP2 Energy -2617.66629852 Eh
Dispersion correction -0.108758796 Eh

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