GENERAL INFO

Title: /3j-brettphos/3j-brettphos-06-c2-h2o 3j-brettphos-06-c2-h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1095
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 C17 1.976962
Pd1 O2 2.172898
Pd1 P31 2.255288
Pd1 O7 2.199501
O2 H3 0.975764
O2 B4 1.536372
B4 O7 1.508034
B4 O6 1.467857
B4 O5 1.440536
O5 H29 0.972314
O6 H30 0.972828
O7 H8 0.997531
O9 H11 1.003787
O9 H10 0.977018
H12 C14 1.101175
H13 C15 1.102173
C14 C17 1.431020
C14 C15 1.388192
C15 C18 1.426184
H16 C19 1.101673
C17 C20 1.393557
C18 C19 1.425512
C18 C21 1.442220
C19 C22 1.388290
C20 C21 1.426694
C20 H24 1.099927
C21 C25 1.426664
C22 C26 1.422001
C22 H23 1.100610
C25 H27 1.101754
C25 C26 1.387262
C26 H28 1.100889
P31 C49 1.864894
P31 C32 1.877373
P31 C66 1.865242
C32 C33 1.535984
C32 H45 1.109563
C32 C46 1.540125
C33 C34 1.536207
C33 H43 1.109072
C33 H44 1.109730
C34 H36 1.112986
C34 C37 1.534127
C34 H35 1.110777
C37 H39 1.113860
C37 H38 1.110369
C37 C40 1.533969
C40 H42 1.109839
C40 C46 1.535522
C40 H41 1.112484
C46 H48 1.107643
C46 H47 1.110548
C49 C50 1.546038
C49 H62 1.109319
C49 C63 1.538132
C50 H61 1.110870
C50 H60 1.108611
C50 C51 1.535163
C51 C54 1.533219
C51 H53 1.112789
C51 H52 1.110169
C54 C57 1.531925
C54 H55 1.110337
C54 H56 1.113649
C57 H58 1.110683
C57 C63 1.535111
C57 H59 1.110492
C63 H65 1.103613
C63 H64 1.109484
C66 C67 1.434912
C66 C83 1.421693
C67 C68 1.400385
C67 O78 1.359754
C68 H69 1.097578
C68 C70 1.399472
C70 H71 1.097462
C70 C72 1.401300
C72 C83 1.430032
C72 O73 1.368254
O73 C74 1.413293
C74 H75 1.105571
C74 H76 1.113752
C74 H77 1.113459
O78 C79 1.423720
C79 H82 1.107769
C79 H80 1.111554
C79 H81 1.112284
C83 C84 1.506781
C84 C111 1.422191
C84 C85 1.423975
C85 C86 1.527495
C85 C96 1.407244
C86 C92 1.537241
C86 H91 1.108320
C86 C87 1.540525
C87 H89 1.110167
C87 H88 1.105642
C87 H90 1.109610
C92 H93 1.109037
C92 H94 1.107989
C92 H95 1.109438
C96 H97 1.101511
C96 C98 1.402356
C98 C101 1.522204
C98 C99 1.404675
C99 C111 1.406119
C99 H100 1.100659
C101 C107 1.538210
C101 H102 1.112211
C101 C103 1.538068
C103 H105 1.109503
C103 H104 1.109826
C103 H106 1.108291
C107 H110 1.109487
C107 H108 1.107945
C107 H109 1.110019
C111 C112 1.526063
C112 C118 1.536531
C112 H113 1.109169
C112 C114 1.540535
C114 H117 1.110642
C114 H115 1.105204
C114 H116 1.108335
C118 H119 1.106129
C118 H120 1.109519
C118 H121 1.108074

Solvation input

CPCM Dielectric -0.01952495Eh

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 -2767.75550009 Eh
Nuclear Repulsion 9742.21219553 Eh
Electronic Energy -12509.96769562 Eh
One Electron Energy -23255.60450820 Eh
Two Electron Energy 10745.63681258 Eh
Potential Energy -5446.29730753 Eh
Kinetic Energy 2678.54180744 Eh
Virial Ratio 2.03330681
MP2 Energy -2772.37247161 Eh
Dispersion correction -0.115641359 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -236.43326 234.17594 -2.25732
y -25.33396 25.61036 0.27639
z 18.93507 -17.53912 1.39595
μ [Debye] 6.78263

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2767.75550009 Eh
CPCM Dielectric -0.01952495 Eh
Nuclear Repulsion 9742.21219553 Eh
MP2 Energy -2772.37247161 Eh
Dispersion correction -0.115641359 Eh

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