GENERAL INFO

Title: /3g-sphos/3g-sphos-17-ts-t2-t3 3g-sphos-17-ts-t2-t3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1178
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 1.988202
Pd1 O2 2.008194
Pd1 P31 2.432987
O2 H3 0.978755
O4 H6 0.987382
O4 H5 0.984663
O7 H8 0.996506
O7 B9 1.376775
B9 O11 1.374444
B9 O10 1.385914
O10 H29 0.974867
O11 H30 0.973563
C12 C14 1.428530
C12 C13 1.391882
C13 C17 1.429443
C13 H24 1.101826
C14 H22 1.100857
C14 C15 1.387558
C15 H23 1.102524
C15 C16 1.427193
C16 C21 1.426092
C16 C17 1.443901
C17 C18 1.425917
C18 C19 1.387233
C18 H27 1.100860
C19 H28 1.100726
C19 C20 1.421660
C20 H25 1.100603
C20 C21 1.387767
C21 H26 1.101661
P31 C66 1.852333
P31 C49 1.867020
P31 C32 1.882617
C32 H45 1.112078
C32 C33 1.535080
C32 C46 1.539755
C33 H43 1.109871
C33 C34 1.538038
C33 H44 1.111616
C34 H35 1.110663
C34 C37 1.534129
C34 H36 1.113222
C37 H39 1.113585
C37 H38 1.110503
C37 C40 1.533531
C40 H42 1.110902
C40 C46 1.533949
C40 H41 1.112543
C46 H47 1.111640
C46 H48 1.107985
C49 C63 1.540723
C49 H62 1.113754
C49 C50 1.540787
C50 H60 1.110905
C50 H61 1.112909
C50 C51 1.535099
C51 H53 1.114053
C51 C54 1.533684
C51 H52 1.110693
C54 H56 1.112702
C54 H55 1.110586
C54 C57 1.533979
C57 H58 1.114497
C57 H59 1.110614
C57 C63 1.534224
C63 H65 1.109554
C63 H64 1.110840
C66 C75 1.417985
C66 C67 1.412439
C67 C68 1.401111
C67 H74 1.099372
C68 H69 1.100666
C68 C70 1.402731
C70 C72 1.399713
C70 H71 1.100673
C72 C75 1.410917
C72 H73 1.100201
C75 C76 1.490966
C76 C77 1.413562
C76 C89 1.419619
C77 O78 1.360860
C77 C83 1.415346
O78 C79 1.418936
C79 H81 1.112956
C79 H80 1.105718
C79 H82 1.111878
C83 H84 1.097164
C83 C85 1.405946
C85 H88 1.100931
C85 C86 1.398570
C86 C89 1.413233
C86 H87 1.096285
C89 O90 1.350310
O90 C91 1.423612
C91 H94 1.111093
C91 H93 1.112527
C91 H92 1.105503

Solvation input

CPCM Dielectric -0.01610193Eh

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 -2415.12449371 Eh
Nuclear Repulsion 7123.19528402 Eh
Electronic Energy -9538.31977772 Eh
One Electron Energy -17551.75353076 Eh
Two Electron Energy 8013.43375304 Eh
Potential Energy -4742.79238152 Eh
Kinetic Energy 2327.66788781 Eh
Virial Ratio 2.03757263
MP2 Energy -2418.99356272 Eh
Dispersion correction -0.089065804 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 63.37571 -62.78610 0.58961
y 10.12582 -10.70950 -0.58368
z -28.84778 27.94426 -0.90352
μ [Debye] 3.11788

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2415.12449371 Eh
CPCM Dielectric -0.01610193 Eh
Nuclear Repulsion 7123.19528402 Eh
MP2 Energy -2418.99356272 Eh
Dispersion correction -0.089065804 Eh

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