GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-63-t3ob/3w-tbuxphos-63-t3ob-orcasp 3w-tbuxphos-63-t3ob-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3572
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 C5 2.007862
Pd1 O22 2.017186
Pd1 O2 2.202310
Pd1 P28 2.501715
O2 H3 0.985078
O2 H4 0.995306
C5 C7 1.432076
C5 C6 1.391932
C6 C10 1.425729
C6 H17 1.099970
C7 C8 1.391780
C7 H15 1.104570
C8 C9 1.423274
C8 H16 1.101924
C9 C14 1.426461
C9 C10 1.444162
C10 C11 1.427746
C11 C12 1.386387
C11 H20 1.101496
C12 C13 1.422765
C12 H21 1.100782
C13 C14 1.386548
C13 H18 1.100569
C14 H19 1.101549
O22 B23 1.365672
B23 O26 1.388983
B23 O24 1.389609
O24 H25 0.978258
O26 H27 0.972964
P28 C29 1.935360
P28 C86 1.932306
P28 C42 1.871341
C29 C38 1.537917
C29 C34 1.543311
C29 C30 1.535910
C30 H33 1.106687
C30 H31 1.111417
C30 H32 1.106105
C34 H35 1.106095
C34 H37 1.111095
C34 H36 1.108429
C38 H40 1.110999
C38 H41 1.107508
C38 H39 1.104640
C42 C43 1.415857
C42 C47 1.427733
C43 C44 1.400008
C43 H102 1.094970
C44 C45 1.400417
C44 H101 1.100439
C45 C46 1.398714
C45 H100 1.100463
C46 H99 1.100158
C46 C47 1.415141
C47 C48 1.503298
C48 C49 1.429032
C48 C75 1.420111
C49 C50 1.530169
C49 C60 1.409564
C50 C51 1.538194
C50 H59 1.108551
C50 C55 1.540790
C51 H53 1.108494
C51 H54 1.107127
C51 H52 1.109562
C55 H58 1.106122
C55 H56 1.109339
C55 H57 1.109798
C60 H61 1.101659
C60 C62 1.409881
C62 C63 1.524064
C62 C73 1.402123
C63 H72 1.114262
C63 C68 1.541514
C63 C64 1.531239
C64 H66 1.107988
C64 H67 1.108489
C64 H65 1.108832
C68 H71 1.109189
C68 H69 1.107628
C68 H70 1.108834
C73 C75 1.410145
C73 H74 1.097304
C75 C76 1.523550
C76 C82 1.533008
C76 C78 1.542121
C76 H77 1.107743
C78 H81 1.107446
C78 H80 1.109363
C78 H79 1.109965
C82 H84 1.110260
C82 H83 1.108216
C82 H85 1.109113
C86 C95 1.538538
C86 C91 1.540209
C86 C87 1.541267
C87 H89 1.104995
C87 H88 1.110151
C87 H90 1.107906
C91 H93 1.109113
C91 H94 1.111359
C91 H92 1.106300
C95 H98 1.105885
C95 H97 1.104828
C95 H96 1.111149

Solvation input

CPCM Dielectric -0.02018650Eh

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 -2308.64471543 Eh
Nuclear Repulsion 7259.41950677 Eh
Electronic Energy -9568.06422219 Eh
One Electron Energy -17669.30735100 Eh
Two Electron Energy 8101.24312881 Eh
Potential Energy -4529.71080900 Eh
Kinetic Energy 2221.06609357 Eh
Virial Ratio 2.03943089
MP2 Energy -2312.47680403 Eh
Dispersion correction -0.100187578 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 37.57079 -35.00600 2.56479
y 83.47136 -80.11913 3.35223
z -24.30169 25.24567 0.94398
μ [Debye] 10.99360

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2308.64471543 Eh
CPCM Dielectric -0.0201865 Eh
Nuclear Repulsion 7259.41950677 Eh
MP2 Energy -2312.47680403 Eh
Dispersion correction -0.100187578 Eh

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