GENERAL INFO

Title: /3g-sphos/3g-sphos-18-t3-boh3 3g-sphos-18-t3-boh3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1177
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 C12 2.013720
Pd1 O2 2.023042
Pd1 O4 2.199347
Pd1 P31 2.461589
O2 H3 0.978991
O4 H6 0.987186
O4 H5 0.995961
O7 B9 1.384647
O7 H8 0.984682
B9 O11 1.373516
B9 O10 1.381847
O10 H29 0.972944
O11 H30 1.009100
C12 C14 1.429205
C12 C13 1.397368
C13 H24 1.104229
C13 C17 1.430457
C14 C15 1.388424
C14 H22 1.100694
C15 H23 1.102338
C15 C16 1.425539
C16 C21 1.425608
C16 C17 1.442139
C17 C18 1.425746
C18 C19 1.387257
C18 H27 1.101289
C19 H28 1.100710
C19 C20 1.421562
C20 H25 1.100567
C20 C21 1.387211
C21 H26 1.101528
P31 C32 1.887747
P31 C49 1.877387
P31 C66 1.863300
C32 C33 1.541168
C32 H45 1.115669
C32 C46 1.541880
C33 H43 1.107581
C33 H44 1.111016
C33 C34 1.535601
C34 H35 1.110997
C34 H36 1.113705
C34 C37 1.533527
C37 H39 1.113551
C37 H38 1.110485
C37 C40 1.532865
C40 C46 1.533764
C40 H42 1.109816
C40 H41 1.113704
C46 H47 1.111143
C46 H48 1.105833
C49 H62 1.113100
C49 C50 1.535842
C49 C63 1.541357
C50 C51 1.535357
C50 H60 1.108562
C50 H61 1.106262
C51 C54 1.532361
C51 H52 1.110019
C51 H53 1.114324
C54 H55 1.110479
C54 C57 1.533454
C54 H56 1.112080
C57 H58 1.114412
C57 C63 1.534280
C57 H59 1.110840
C63 H65 1.110112
C63 H64 1.109660
C66 C67 1.412909
C66 C75 1.416448
C67 C68 1.400088
C67 H74 1.100270
C68 C70 1.402937
C68 H69 1.100592
C70 C72 1.398757
C70 H71 1.100543
C72 C75 1.411145
C72 H73 1.100194
C75 C76 1.488697
C76 C77 1.414307
C76 C89 1.416248
C77 O78 1.360813
C77 C83 1.416891
O78 C79 1.415725
C79 H82 1.112503
C79 H81 1.105320
C79 H80 1.113265
C83 H84 1.097715
C83 C85 1.408390
C85 C86 1.396678
C85 H88 1.100106
C86 H87 1.096347
C86 C89 1.414851
C89 O90 1.350674
O90 C91 1.424088
C91 H92 1.105004
C91 H93 1.111925
C91 H94 1.110939

Solvation input

CPCM Dielectric -0.02028080Eh

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 -2415.14860784 Eh
Nuclear Repulsion 7104.57650679 Eh
Electronic Energy -9519.72511463 Eh
One Electron Energy -17513.16617362 Eh
Two Electron Energy 7993.44105899 Eh
Potential Energy -4742.69236543 Eh
Kinetic Energy 2327.54375759 Eh
Virial Ratio 2.03763833
MP2 Energy -2419.01822139 Eh
Dispersion correction -0.088744541 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 48.92270 -47.61816 1.30454
y -34.58100 36.61875 2.03775
z 19.07223 -16.25717 2.81507
μ [Debye] 9.43513

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2415.14860784 Eh
CPCM Dielectric -0.0202808 Eh
Nuclear Repulsion 7104.57650679 Eh
MP2 Energy -2419.01822139 Eh
Dispersion correction -0.088744541 Eh

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