GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-72-t4-boh3h2o/3w-tbuxphos-72-t4-boh3h2o-orcasp 3w-tbuxphos-72-t4-boh3h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3554
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C39H60BO6PPd
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 O22 2.156503
Pd1 O27 2.132877
Pd1 O2 1.992376
Pd1 P34 2.266389
O2 H4 0.979988
H3 C5 1.100986
C5 C6 1.388680
C5 C7 1.422167
C6 H17 1.100960
C6 C10 1.427108
C7 H15 1.098743
C7 C8 1.384648
C8 C9 1.423722
C8 H16 1.099227
C9 C14 1.426329
C9 C10 1.442667
C10 C11 1.426274
C11 C12 1.386682
C11 H20 1.101126
C12 C13 1.423583
C12 H21 1.100346
C13 H18 1.100663
C13 C14 1.388602
C14 H19 1.100720
O22 B25 1.521979
O22 H23 0.978723
H24 O26 0.971676
B25 O26 1.435620
B25 O27 1.540965
B25 O28 1.456499
O27 H30 1.005694
O28 H29 0.976218
H31 O32 0.978823
O32 H33 1.005158
P34 C35 1.936698
P34 C96 1.931849
P34 C48 1.866142
C35 C44 1.540132
C35 C36 1.542423
C35 C40 1.537587
C36 H37 1.104278
C36 H38 1.107155
C36 H39 1.111387
C40 H41 1.106628
C40 H42 1.110877
C40 H43 1.106158
C44 H45 1.107292
C44 H46 1.110989
C44 H47 1.106654
C48 C57 1.427965
C48 C49 1.416419
C49 H50 1.095454
C49 C51 1.399054
C51 H52 1.100299
C51 C53 1.400143
C53 C55 1.398152
C53 H54 1.100455
C55 H56 1.099738
C55 C57 1.415824
C57 C58 1.503722
C58 C59 1.424656
C58 C85 1.421577
C59 C60 1.529888
C59 C70 1.409373
C60 C61 1.536936
C60 C65 1.541654
C60 H69 1.108969
C61 H62 1.107182
C61 H63 1.108935
C61 H64 1.109809
C65 H68 1.109572
C65 H67 1.106496
C65 H66 1.109926
C70 H71 1.101622
C70 C72 1.407006
C72 C73 1.524600
C72 C83 1.406541
C73 C79 1.539251
C73 H74 1.112152
C73 C75 1.537976
C75 H76 1.109347
C75 H78 1.108341
C75 H77 1.109407
C79 H80 1.109620
C79 H82 1.109597
C79 H81 1.110818
C83 C85 1.407670
C83 H84 1.099208
C85 C86 1.524224
C86 H87 1.108066
C86 C88 1.542181
C86 C92 1.532596
C88 H91 1.107180
C88 H90 1.109685
C88 H89 1.109841
C92 H93 1.109667
C92 H95 1.104741
C92 H94 1.109140
C96 C105 1.539570
C96 C101 1.538803
C96 C97 1.540690
C97 H98 1.106191
C97 H100 1.110429
C97 H99 1.107387
C101 H103 1.107747
C101 H104 1.110844
C101 H102 1.104471
C105 H107 1.103959
C105 H106 1.110819
C105 H108 1.105950

Solvation input

CPCM Dielectric -0.01625834Eh

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 -2461.17626414 Eh
Nuclear Repulsion 7993.16157607 Eh
Electronic Energy -10454.33784021 Eh
One Electron Energy -19347.81326204 Eh
Two Electron Energy 8893.47542184 Eh
Potential Energy -4834.27551839 Eh
Kinetic Energy 2373.09925425 Eh
Virial Ratio 2.03711476
MP2 Energy -2465.24851996 Eh
Dispersion correction -0.103370373 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.93706 -18.96167 1.97539
y 46.29194 -45.77496 0.51698
z -8.58307 8.54848 -0.03459
μ [Debye] 5.19090

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2461.17626414 Eh
CPCM Dielectric -0.01625834 Eh
Nuclear Repulsion 7993.16157607 Eh
MP2 Energy -2465.24851996 Eh
Dispersion correction -0.103370373 Eh

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