GENERAL INFO

Title: /3p-sphos/3p-sphos-06-c2-h2o/3p-sphos-06-c2-h2o-orcasp 3p-sphos-06-c2-h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4088
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C36H48BO7PPd
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 O7 2.197895
Pd1 O2 2.182701
Pd1 P31 2.243034
Pd1 C12 1.976677
O2 B4 1.533747
O2 H3 0.976893
B4 O5 1.450148
B4 O7 1.514410
B4 O6 1.451613
O5 H29 0.972515
O6 H30 0.973357
O7 H8 0.984688
O9 H11 0.994567
O9 H10 0.976032
C12 C14 1.430470
C12 C13 1.391945
C13 H24 1.100253
C13 C17 1.427410
C14 C15 1.388908
C14 H22 1.100686
C15 H23 1.102148
C15 C16 1.425652
C16 C17 1.443093
C16 C21 1.425385
C17 C18 1.427341
C18 C19 1.387585
C18 H27 1.102050
C19 H28 1.100906
C19 C20 1.421669
C20 H25 1.100578
C20 C21 1.387828
C21 H26 1.101658
P31 C66 1.854794
P31 C32 1.873597
P31 C49 1.876082
C32 H45 1.113411
C32 C33 1.541956
C32 C46 1.538221
C33 H43 1.110913
C33 C34 1.535021
C33 H44 1.114218
C34 C37 1.532883
C34 H36 1.114374
C34 H35 1.109779
C37 H39 1.112790
C37 H38 1.110441
C37 C40 1.533489
C40 C46 1.534821
C40 H41 1.114384
C40 H42 1.110512
C46 H48 1.109882
C46 H47 1.109420
C49 C63 1.535289
C49 C50 1.537847
C49 H62 1.112375
C50 H60 1.108780
C50 C51 1.538016
C50 H61 1.111886
C51 H53 1.113127
C51 H52 1.110428
C51 C54 1.533308
C54 C57 1.532626
C54 H56 1.113632
C54 H55 1.110316
C57 H58 1.112764
C57 H59 1.110718
C57 C63 1.533949
C63 H65 1.104793
C63 H64 1.111221
C66 C67 1.415492
C66 C75 1.421724
C67 C68 1.399362
C67 H74 1.098920
C68 H69 1.100437
C68 C70 1.401838
C70 C72 1.398509
C70 H71 1.100559
C72 H73 1.100310
C72 C75 1.413059
C75 C76 1.497968
C76 C77 1.418595
C76 C89 1.413694
C77 C83 1.410136
C77 O78 1.358764
O78 C79 1.416950
C79 H82 1.112589
C79 H80 1.111961
C79 H81 1.105486
C83 C85 1.401881
C83 H84 1.097107
C85 H88 1.100602
C85 C86 1.400034
C86 H87 1.096408
C86 C89 1.408694
C89 O90 1.375380
O90 C91 1.435068
C91 H94 1.110049
C91 H92 1.105904
C91 H93 1.110171

Solvation input

CPCM Dielectric -0.01860129Eh

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 -2415.17867333 Eh
Nuclear Repulsion 7279.48191987 Eh
Electronic Energy -9694.66059320 Eh
One Electron Energy -17863.93380934 Eh
Two Electron Energy 8169.27321614 Eh
Potential Energy -4742.77531017 Eh
Kinetic Energy 2327.59663684 Eh
Virial Ratio 2.03762767
MP2 Energy -2419.05451758 Eh
Dispersion correction -0.091824384 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -38.58169 37.98230 -0.59939
y -92.29317 89.61491 -2.67825
z -11.28889 13.03827 1.74938
μ [Debye] 8.27262

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2415.17867333 Eh
CPCM Dielectric -0.01860129 Eh
Nuclear Repulsion 7279.48191987 Eh
MP2 Energy -2419.05451758 Eh
Dispersion correction -0.091824384 Eh

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