GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-60-t3rh 3n-tbuxphos-60-t3rh-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/856
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C39H56BO4PPd
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 P28 2.265577
Pd1 O2 1.988939
Pd1 O4 2.041293
O2 H3 0.980656
O4 B23 1.345836
H5 C6 1.110838
C6 C7 1.390583
C6 C8 1.426000
C7 C11 1.426488
C7 H18 1.099128
C8 H16 1.099017
C8 C9 1.382731
C9 C10 1.430436
C9 H17 1.101449
C10 C15 1.424345
C10 C11 1.442380
C11 C12 1.425099
C12 C13 1.388575
C12 H21 1.101319
C13 H22 1.100467
C13 C14 1.420748
C14 C15 1.388942
C14 H19 1.100601
C15 H20 1.101099
B23 O26 1.395722
B23 O24 1.400745
O24 H25 0.974130
O26 H27 0.973566
P28 C29 1.935326
P28 C86 1.937179
P28 C42 1.861533
C29 C38 1.540502
C29 C34 1.540374
C29 C30 1.539335
C30 H32 1.105343
C30 H33 1.108526
C30 H31 1.111180
C34 H36 1.104163
C34 H35 1.110361
C34 H37 1.107436
C38 H39 1.103888
C38 H41 1.105623
C38 H40 1.110922
C42 C85 1.416554
C42 C43 1.426401
C43 C82 1.416251
C43 C44 1.502640
C44 C45 1.420781
C44 C71 1.424215
C45 C56 1.405863
C45 C46 1.523861
C46 C51 1.541070
C46 C47 1.533947
C46 H55 1.107694
C47 H48 1.107492
C47 H50 1.109572
C47 H49 1.110215
C51 H52 1.110035
C51 H54 1.109771
C51 H53 1.107787
C56 H57 1.101026
C56 C58 1.405781
C58 C69 1.403666
C58 C59 1.521388
C59 C60 1.531096
C59 C64 1.540929
C59 H68 1.109526
C60 H62 1.108224
C60 H61 1.110222
C60 H63 1.108080
C64 H65 1.109749
C64 H67 1.110219
C64 H66 1.108233
C69 H70 1.098691
C69 C71 1.408927
C71 C72 1.529220
C72 C78 1.537790
C72 C74 1.540471
C72 H73 1.108221
C74 H76 1.106979
C74 H77 1.109980
C74 H75 1.109682
C78 H81 1.108988
C78 H79 1.107519
C78 H80 1.109704
C82 C83 1.398309
C82 H102 1.100150
C83 H99 1.100483
C83 C84 1.400418
C84 C85 1.399195
C84 H100 1.100295
C85 H101 1.095503
C86 C95 1.538083
C86 C91 1.543517
C86 C87 1.538071
C87 H88 1.110633
C87 H90 1.106788
C87 H89 1.105990
C91 H93 1.105602
C91 H92 1.106656
C91 H94 1.111099
C95 H96 1.110834
C95 H97 1.107590
C95 H98 1.106568

Solvation input

CPCM Dielectric -0.01627369Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
C 1.8500
B 1.9200
P 2.1200

Total SCF energy

Value Units
Total Energy -2308.64727161 Eh
Nuclear Repulsion 7283.75300983 Eh
Electronic Energy -9592.40028144 Eh
One Electron Energy -17719.95433810 Eh
Two Electron Energy 8127.55405665 Eh
Potential Energy -4529.72051175 Eh
Kinetic Energy 2221.07324014 Eh
Virial Ratio 2.03942870
MP2 Energy -2312.4742537 Eh
Dispersion correction -0.099887688 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.79486 4.02285 1.22798
y 107.57286 -106.45814 1.11471
z 28.35371 -27.81776 0.53595
μ [Debye] 4.43015

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2308.64727161 Eh
CPCM Dielectric -0.01627369 Eh
Nuclear Repulsion 7283.75300983 Eh
MP2 Energy -2312.4742537 Eh
Dispersion correction -0.099887688 Eh

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