GENERAL INFO

Title: /3s-brettphos/3s-brettphos-24-t5/3s-brettphos-24-t5-orcasp 3s-brettphos-24-t5-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3878
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 2.228899
Pd1 P31 2.420984
Pd1 C10 2.024761
Pd1 O27 1.980349
O2 B4 1.407462
O2 H3 0.983936
B4 O5 1.373585
B4 O6 1.360204
O5 H30 0.973879
O6 H29 0.989998
O7 H9 0.991377
O7 H8 0.977116
C10 C11 1.398577
C10 C12 1.434206
C11 C15 1.430945
C11 H22 1.103246
C12 C13 1.388303
C12 H20 1.101492
C13 C14 1.426050
C13 H21 1.102300
C14 C15 1.442514
C14 C19 1.425508
C15 C16 1.425850
C16 C17 1.387233
C16 H25 1.101589
C17 H26 1.100808
C17 C18 1.421660
C18 H23 1.100593
C18 C19 1.387319
C19 H24 1.101498
O27 H28 0.977738
P31 C49 1.885321
P31 C66 1.874033
P31 C32 1.871496
C32 H45 1.105059
C32 C33 1.535335
C32 C46 1.540385
C33 C34 1.534896
C33 H44 1.111979
C33 H43 1.106412
C34 H36 1.110688
C34 C37 1.533156
C34 H35 1.111120
C37 H38 1.111026
C37 H39 1.113657
C37 C40 1.533769
C40 H41 1.114020
C40 H42 1.110297
C40 C46 1.535256
C46 H47 1.113034
C46 H48 1.107010
C49 H62 1.113939
C49 C63 1.538440
C49 C50 1.538096
C50 H61 1.108393
C50 C51 1.536209
C50 H60 1.108679
C51 H52 1.110778
C51 H53 1.113889
C51 C54 1.534250
C54 H56 1.113921
C54 H55 1.110622
C54 C57 1.534155
C57 C63 1.534880
C57 H59 1.110276
C57 H58 1.113915
C63 H65 1.109279
C63 H64 1.107328
C66 C67 1.435889
C66 C83 1.427587
C67 C68 1.402330
C67 O78 1.360278
C68 C70 1.398578
C68 H69 1.095940
C70 C72 1.400561
C70 H71 1.097180
C72 C83 1.429695
C72 O73 1.368447
O73 C74 1.414114
C74 H76 1.113235
C74 H77 1.113539
C74 H75 1.105591
O78 C79 1.423043
C79 H82 1.112576
C79 H80 1.108614
C79 H81 1.103327
C83 C84 1.505269
C84 C111 1.422090
C84 C85 1.424073
C85 C96 1.403930
C85 C86 1.525826
C86 C92 1.534364
C86 H91 1.109867
C86 C87 1.538788
C87 H88 1.109389
C87 H90 1.110134
C87 H89 1.106826
C92 H95 1.108196
C92 H93 1.107812
C92 H94 1.109490
C96 H97 1.099915
C96 C98 1.406174
C98 C101 1.521771
C98 C99 1.402097
C99 C111 1.408497
C99 H100 1.101724
C101 H102 1.112186
C101 C107 1.537173
C101 C103 1.539434
C103 H105 1.110006
C103 H104 1.108538
C103 H106 1.109521
C107 H108 1.108336
C107 H110 1.109365
C107 H109 1.109800
C111 C112 1.530277
C112 C118 1.538724
C112 H113 1.110329
C112 C114 1.541367
C114 H116 1.110134
C114 H115 1.109515
C114 H117 1.104238
C118 H120 1.106458
C118 H121 1.108985
C118 H119 1.109378

Solvation input

CPCM Dielectric -0.01884944Eh

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 -2767.71245764 Eh
Nuclear Repulsion 9561.94619938 Eh
Electronic Energy -12329.65865702 Eh
One Electron Energy -22894.48439232 Eh
Two Electron Energy 10564.82573530 Eh
Potential Energy -5446.19191030 Eh
Kinetic Energy 2678.47945265 Eh
Virial Ratio 2.03331480
MP2 Energy -2772.32411948 Eh
Dispersion correction -0.113084794 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 176.17622 -173.52979 2.64643
y 50.18460 -51.09414 -0.90954
z -5.30176 6.94991 1.64815
μ [Debye] 8.25489

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2767.71245764 Eh
CPCM Dielectric -0.01884944 Eh
Nuclear Repulsion 9561.94619938 Eh
MP2 Energy -2772.32411948 Eh
Dispersion correction -0.113084794 Eh

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