GENERAL INFO

Title: /3s-brettphos/3s-brettphos-08-c3-boh3/3s-brettphos-08-c3-boh3-orcasp 3s-brettphos-08-c3-boh3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3910
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 O9 2.214943
Pd1 C17 1.974273
Pd1 O7 2.194183
Pd1 P31 2.263504
O2 H3 0.970419
O2 B4 1.470207
B4 O5 1.444477
B4 O6 1.495380
B4 O7 1.539060
O5 H29 0.971612
O6 H30 0.974010
O7 H8 0.975723
O9 H10 0.996011
O9 H11 1.010666
H12 C14 1.100560
H13 C15 1.102183
C14 C17 1.428505
C14 C15 1.387828
C15 C18 1.426242
H16 C19 1.101707
C17 C20 1.393047
C18 C19 1.425527
C18 C21 1.442236
C19 C22 1.388428
C20 C21 1.426826
C20 H24 1.100438
C21 C25 1.426531
C22 C26 1.421923
C22 H23 1.100652
C25 H27 1.101779
C25 C26 1.387419
C26 H28 1.100948
P31 C49 1.866196
P31 C32 1.875727
P31 C66 1.866012
C32 C46 1.538455
C32 C33 1.534186
C32 H45 1.107622
C33 C34 1.536252
C33 H43 1.108897
C33 H44 1.109575
C34 H36 1.113089
C34 H35 1.110626
C34 C37 1.534342
C37 H38 1.110292
C37 H39 1.113682
C37 C40 1.534582
C40 C46 1.535646
C40 H41 1.113172
C40 H42 1.110357
C46 H48 1.109162
C46 H47 1.110653
C49 C50 1.545730
C49 H62 1.109601
C49 C63 1.538483
C50 H61 1.110607
C50 H60 1.107925
C50 C51 1.534711
C51 C54 1.533344
C51 H53 1.112483
C51 H52 1.110155
C54 C57 1.532100
C54 H55 1.110389
C54 H56 1.113920
C57 H58 1.110600
C57 C63 1.535470
C57 H59 1.110547
C63 H65 1.103939
C63 H64 1.110131
C66 C67 1.435285
C66 C83 1.422416
C67 C68 1.400191
C67 O78 1.358619
C68 H69 1.097243
C68 C70 1.400205
C70 H71 1.097424
C70 C72 1.400996
C72 C83 1.430213
C72 O73 1.368179
O73 C74 1.413191
C74 H75 1.105610
C74 H76 1.113859
C74 H77 1.113426
O78 C79 1.417603
C79 H82 1.107300
C79 H81 1.112918
C79 H80 1.111680
C83 C84 1.508364
C84 C111 1.422062
C84 C85 1.425511
C85 C86 1.527788
C85 C96 1.407130
C86 C92 1.536962
C86 H91 1.107985
C86 C87 1.540739
C87 H89 1.110160
C87 H88 1.105768
C87 H90 1.109668
C92 H94 1.107972
C92 H93 1.109119
C92 H95 1.109428
C96 H97 1.101410
C96 C98 1.402140
C98 C101 1.522097
C98 C99 1.404011
C99 H100 1.100601
C99 C111 1.406400
C101 C107 1.538220
C101 H102 1.112248
C101 C103 1.538005
C103 H105 1.109518
C103 H104 1.109812
C103 H106 1.108293
C107 H110 1.109515
C107 H108 1.107976
C107 H109 1.110017
C111 C112 1.525535
C112 H113 1.108998
C112 C118 1.536632
C112 C114 1.540468
C114 H115 1.104679
C114 H116 1.108249
C114 H117 1.110740
C118 H120 1.109525
C118 H119 1.105904
C118 H121 1.107765

Solvation input

CPCM Dielectric -0.01940236Eh

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 -2767.74986736 Eh
Nuclear Repulsion 9770.06212709 Eh
Electronic Energy -12537.81199445 Eh
One Electron Energy -23312.10216323 Eh
Two Electron Energy 10774.29016878 Eh
Potential Energy -5446.33671077 Eh
Kinetic Energy 2678.58684342 Eh
Virial Ratio 2.03328734
MP2 Energy -2772.36733299 Eh
Dispersion correction -0.116179246 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -235.94365 233.91501 -2.02864
y -25.51036 24.37609 -1.13427
z 36.87864 -35.72371 1.15493
μ [Debye] 6.59684

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2767.74986736 Eh
CPCM Dielectric -0.01940236 Eh
Nuclear Repulsion 9770.06212709 Eh
MP2 Energy -2772.36733299 Eh
Dispersion correction -0.116179246 Eh

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