GENERAL INFO

Title: /3s-brettphos/3s-brettphos-18-t3-boh3/3s-brettphos-18-t3-boh3-orcasp 3s-brettphos-18-t3-boh3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3890
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C45H66BO7PPd
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 2.016977
Pd1 O4 2.152674
Pd1 C12 2.009699
Pd1 P31 2.437979
O2 H3 0.978735
O4 H6 0.981733
O4 H5 0.998512
O7 B9 1.362145
O7 H8 1.014499
B9 O10 1.394690
B9 O11 1.383808
O10 H29 0.994365
O11 H30 0.973179
C12 C13 1.395182
C12 C14 1.429758
C13 C17 1.429905
C13 H24 1.103780
C14 C15 1.388686
C14 H22 1.102368
C15 H23 1.102313
C15 C16 1.426044
C16 C17 1.442755
C16 C21 1.425832
C17 C18 1.426230
C18 H27 1.101499
C18 C19 1.387304
C19 H28 1.100850
C19 C20 1.421694
C20 C21 1.387333
C20 H25 1.100689
C21 H26 1.101639
P31 C49 1.895872
P31 C32 1.872485
P31 C66 1.884242
C32 C33 1.538602
C32 C46 1.541329
C32 H45 1.105446
C33 H44 1.115114
C33 H43 1.107198
C33 C34 1.532054
C34 H36 1.111860
C34 C37 1.532999
C34 H35 1.110956
C37 C40 1.533389
C37 H38 1.110904
C37 H39 1.113067
C40 H41 1.114097
C40 H42 1.110329
C40 C46 1.536325
C46 H48 1.109200
C46 H47 1.112180
C49 C50 1.538231
C49 C63 1.537564
C49 H62 1.111986
C50 H60 1.105266
C50 C51 1.532793
C50 H61 1.107779
C51 H53 1.114129
C51 C54 1.532549
C51 H52 1.109705
C54 C57 1.533183
C54 H55 1.110461
C54 H56 1.113090
C57 C63 1.536583
C57 H59 1.110699
C57 H58 1.113977
C63 H64 1.110335
C63 H65 1.108392
C66 C83 1.422235
C66 C67 1.429109
C67 C68 1.396954
C67 O78 1.384199
C68 H69 1.097603
C68 C70 1.399493
C70 C72 1.400735
C70 H71 1.097266
C72 O73 1.367070
C72 C83 1.428965
O73 C74 1.414906
C74 H76 1.113112
C74 H75 1.105448
C74 H77 1.113318
O78 C79 1.432414
C79 H82 1.109566
C79 H80 1.106516
C79 H81 1.111619
C83 C84 1.503781
C84 C85 1.421155
C84 C111 1.422897
C85 C96 1.404587
C85 C86 1.524957
C86 C92 1.536935
C86 H91 1.109235
C86 C87 1.539772
C87 H90 1.109662
C87 H88 1.106182
C87 H89 1.110197
C92 H94 1.109390
C92 H93 1.109058
C92 H95 1.108420
C96 H97 1.100730
C96 C98 1.405190
C98 C101 1.521907
C98 C99 1.403588
C99 C111 1.407725
C99 H100 1.100896
C101 C107 1.537136
C101 H102 1.112102
C101 C103 1.539331
C103 H106 1.110030
C103 H105 1.108488
C103 H104 1.109468
C107 H109 1.109310
C107 H108 1.109840
C107 H110 1.108321
C111 C112 1.529953
C112 C118 1.537199
C112 H113 1.110680
C112 C114 1.542123
C114 H117 1.104128
C114 H116 1.110136
C114 H115 1.109372
C118 H120 1.109474
C118 H119 1.108521
C118 H121 1.106705

Solvation input

CPCM Dielectric -0.02163414Eh

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 -2767.72904274 Eh
Nuclear Repulsion 9404.18052871 Eh
Electronic Energy -12171.90957145 Eh
One Electron Energy -22578.51902972 Eh
Two Electron Energy 10406.60945828 Eh
Potential Energy -5446.17728519 Eh
Kinetic Energy 2678.44824245 Eh
Virial Ratio 2.03333303
MP2 Energy -2772.33793955 Eh
Dispersion correction -0.110203262 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 203.99773 -200.45137 3.54636
y -19.58623 19.66348 0.07725
z -0.03891 -2.37758 -2.41649
μ [Debye] 10.90963

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2767.72904274 Eh
CPCM Dielectric -0.02163414 Eh
Nuclear Repulsion 9404.18052871 Eh
MP2 Energy -2772.33793955 Eh
Dispersion correction -0.110203262 Eh

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