GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-15-t2/3x-tbubrettphos-15-t2-orcasp 3x-tbubrettphos-15-t2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3496
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H60BO6PPd
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 O4 2.193592
Pd1 C9 2.003323
Pd1 O2 1.998548
Pd1 P28 2.511909
O2 H3 0.977374
O4 B7 1.394449
O4 H6 0.991325
O5 H27 0.973683
O5 B7 1.376506
B7 O8 1.359354
O8 H26 0.984551
C9 C10 1.393573
C9 C11 1.434202
C10 C14 1.426894
C10 H21 1.099915
C11 H19 1.101782
C11 C12 1.391147
C12 H20 1.102190
C12 C13 1.424519
C13 C18 1.426144
C13 C14 1.443820
C14 C15 1.427556
C15 C16 1.386647
C15 H24 1.101466
C16 H25 1.100891
C16 C17 1.422403
C17 H22 1.100656
C17 C18 1.386962
C18 H23 1.101613
P28 C42 1.943383
P28 C29 1.935194
P28 C55 1.889866
C29 C38 1.540970
C29 C34 1.542122
C29 C30 1.536162
C30 H33 1.106936
C30 H31 1.103618
C30 H32 1.111458
C34 H37 1.107298
C34 H35 1.111379
C34 H36 1.107757
C38 H41 1.111432
C38 H40 1.106400
C38 H39 1.109266
C42 C51 1.536686
C42 C43 1.536955
C42 C47 1.545476
C43 H45 1.111345
C43 H44 1.106164
C43 H46 1.107190
C47 H49 1.105568
C47 H50 1.111495
C47 H48 1.106927
C51 H53 1.099406
C51 H52 1.111489
C51 H54 1.106220
C55 C56 1.429287
C55 C72 1.425928
C56 C57 1.402499
C56 O67 1.362610
C57 H58 1.097226
C57 C59 1.399075
C59 C61 1.399759
C59 H60 1.097391
C61 C72 1.427444
C61 O62 1.369070
O62 C63 1.413638
C63 H66 1.105736
C63 H65 1.113112
C63 H64 1.113825
O67 C68 1.412882
C68 H69 1.106507
C68 H71 1.112593
C68 H70 1.112843
C72 C73 1.504774
C73 C74 1.433912
C73 C100 1.419553
C74 C75 1.531826
C74 C85 1.409255
C75 C76 1.542290
C75 C81 1.536182
C75 H80 1.107686
C76 H77 1.109358
C76 H78 1.104501
C76 H79 1.110170
C81 H82 1.105847
C81 H83 1.108777
C81 H84 1.109476
C85 C87 1.408071
C85 H86 1.099938
C87 C90 1.521627
C87 C88 1.401360
C88 H89 1.101513
C88 C100 1.410374
C90 C96 1.538557
C90 C92 1.538567
C90 H91 1.112789
C92 H95 1.109107
C92 H94 1.108895
C92 H93 1.107651
C96 H99 1.109921
C96 H97 1.109364
C96 H98 1.108344
C100 C101 1.525380
C101 C107 1.535430
C101 C103 1.542555
C101 H102 1.109086
C103 H104 1.104750
C103 H105 1.109469
C103 H106 1.110313
C107 H110 1.110240
C107 H108 1.108089
C107 H109 1.109382

Solvation input

CPCM Dielectric -0.01855677Eh

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 -2537.07433157 Eh
Nuclear Repulsion 8388.10885682 Eh
Electronic Energy -10925.18318839 Eh
One Electron Energy -20238.50176908 Eh
Two Electron Energy 9313.31858069 Eh
Potential Energy -4985.82666662 Eh
Kinetic Energy 2448.75233505 Eh
Virial Ratio 2.03606816
MP2 Energy -2541.2777558 Eh
Dispersion correction -0.106306806 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 71.09336 -68.19064 2.90272
y 101.90052 -100.06433 1.83619
z 17.18456 -15.95911 1.22545
μ [Debye] 9.26942

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2537.07433157 Eh
CPCM Dielectric -0.01855677 Eh
Nuclear Repulsion 8388.10885682 Eh
MP2 Energy -2541.2777558 Eh
Dispersion correction -0.106306806 Eh

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