GENERAL INFO

Title: /3s-brettphos/3s-brettphos-34-ya/3s-brettphos-34-ya-orcasp 3s-brettphos-34-ya-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3872
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C45H64BO6PPd
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 2.106619
Pd1 C73 2.288256
Pd1 P28 2.242076
Pd1 O7 1.991987
O2 B5 1.568382
O2 H4 0.978767
O3 B5 1.463576
O3 H27 0.972158
B5 O6 1.461043
B5 C9 1.632560
O6 H26 0.972849
O7 H8 0.996717
C9 C11 1.432141
C9 C10 1.393949
C10 H21 1.102733
C10 C14 1.426617
C11 C12 1.387500
C11 H19 1.104035
C12 H20 1.102393
C12 C13 1.426235
C13 C18 1.426013
C13 C14 1.444495
C14 C15 1.427002
C15 C16 1.387446
C15 H24 1.101895
C16 C17 1.422139
C16 H25 1.100985
C17 H22 1.100893
C17 C18 1.387741
C18 H23 1.101943
P28 C46 1.857274
P28 C29 1.865083
P28 C63 1.836857
C29 C30 1.540028
C29 H45 1.111683
C29 C42 1.536636
C30 H40 1.109825
C30 H41 1.108401
C30 C31 1.535087
C31 H39 1.114273
C31 H32 1.109995
C31 C33 1.532902
C33 H34 1.110322
C33 H35 1.113058
C33 C36 1.533020
C36 C42 1.534643
C36 H38 1.113822
C36 H37 1.110456
C42 H43 1.109522
C42 H44 1.110120
C46 C59 1.535942
C46 C47 1.535554
C46 H62 1.116567
C47 C48 1.537092
C47 H57 1.110169
C47 H58 1.109351
C48 C50 1.534263
C48 H49 1.110655
C48 H56 1.112998
C50 H52 1.113885
C50 C53 1.533498
C50 H51 1.110328
C53 H55 1.113139
C53 H54 1.110297
C53 C59 1.533673
C59 H61 1.109223
C59 H60 1.113228
C63 C72 1.409470
C63 C64 1.421356
C64 C66 1.402724
C64 O65 1.365301
O65 C111 1.415234
C66 H67 1.097725
C66 C68 1.405009
C68 C70 1.402947
C68 H69 1.097809
C70 C72 1.424168
C70 O71 1.364883
O71 C115 1.414273
C72 C73 1.512012
C73 C74 1.456610
C73 C100 1.446328
C74 C85 1.389456
C74 C75 1.525141
C75 C76 1.541297
C75 H84 1.108285
C75 C80 1.538594
C76 H78 1.109840
C76 H79 1.109336
C76 H77 1.104690
C80 H82 1.110489
C80 H81 1.109387
C80 H83 1.107888
C85 H86 1.100003
C85 C87 1.422989
C87 C88 1.394681
C87 C90 1.522459
C88 C100 1.426662
C88 H89 1.098357
C90 C95 1.540404
C90 C91 1.530032
C90 H99 1.112169
C91 H93 1.108037
C91 H92 1.107764
C91 H94 1.110676
C95 H97 1.107896
C95 H96 1.110343
C95 H98 1.108691
C100 C101 1.527995
C101 H102 1.107090
C101 C103 1.536214
C101 C107 1.540213
C103 H105 1.109400
C103 H106 1.109080
C103 H104 1.109410
C107 H108 1.106418
C107 H109 1.109330
C107 H110 1.109679
C111 H112 1.105584
C111 H113 1.112834
C111 H114 1.112694
C115 H116 1.105324
C115 H118 1.113277
C115 H117 1.113379

Solvation input

CPCM Dielectric -0.02228205Eh

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 -2691.45159965 Eh
Nuclear Repulsion 9297.45453782 Eh
Electronic Energy -11988.90613748 Eh
One Electron Energy -22262.50196794 Eh
Two Electron Energy 10273.59583047 Eh
Potential Energy -5293.84019747 Eh
Kinetic Energy 2602.38859781 Eh
Virial Ratio 2.03422356
MP2 Energy -2695.94911415 Eh
Dispersion correction -0.111504034 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.91739 9.66478 3.74739
y -58.41126 53.85741 -4.55384
z 54.24694 -53.31741 0.92953
μ [Debye] 15.17530

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2691.45159965 Eh
CPCM Dielectric -0.02228205 Eh
Nuclear Repulsion 9297.45453782 Eh
MP2 Energy -2695.94911415 Eh
Dispersion correction -0.111504034 Eh

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