GENERAL INFO

Title: /3p-sphos/3p-sphos-07-ts-c2-c3/3p-sphos-07-ts-c2-c3-orcasp 3p-sphos-07-ts-c2-c3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4086
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 C17 1.967679
Pd1 O7 2.195113
Pd1 O9 2.268599
Pd1 P31 2.262998
O2 B4 1.468606
O2 H3 0.974959
B4 O5 1.456951
B4 O7 1.536058
B4 O6 1.482152
O5 H29 0.972752
O6 H30 0.973460
O7 H8 0.981679
O9 H10 1.030065
O9 H11 0.978344
H12 C14 1.101304
H13 C15 1.102746
C14 C17 1.429011
C14 C15 1.388761
C15 C18 1.426041
H16 C19 1.101731
C17 C20 1.389958
C18 C19 1.425177
C18 C21 1.443742
C19 C22 1.387612
C20 C21 1.427974
C20 H24 1.101748
C21 C25 1.426744
C22 H23 1.100602
C22 C26 1.421607
C25 H27 1.101585
C25 C26 1.387447
C26 H28 1.100833
P31 C66 1.855831
P31 C49 1.881741
P31 C32 1.878146
C32 C46 1.538481
C32 C33 1.540622
C32 H45 1.112692
C33 H43 1.110524
C33 H44 1.113404
C33 C34 1.535160
C34 C37 1.533329
C34 H35 1.110139
C34 H36 1.113895
C37 H38 1.110308
C37 H39 1.113079
C37 C40 1.533743
C40 H42 1.110240
C40 H41 1.114218
C40 C46 1.534745
C46 H47 1.110004
C46 H48 1.109910
C49 C50 1.537042
C49 C63 1.535999
C49 H62 1.110897
C50 C51 1.538484
C50 H61 1.111335
C50 H60 1.109274
C51 C54 1.533339
C51 H52 1.110508
C51 H53 1.113215
C54 H56 1.113637
C54 H55 1.110315
C54 C57 1.532585
C57 C63 1.534465
C57 H59 1.110826
C57 H58 1.112564
C63 H64 1.111558
C63 H65 1.104893
C66 C75 1.417386
C66 C67 1.415953
C67 C68 1.399276
C67 H74 1.098290
C68 H69 1.100505
C68 C70 1.402100
C70 H71 1.100557
C70 C72 1.398084
C72 H73 1.100410
C72 C75 1.413477
C75 C76 1.495419
C76 C77 1.415516
C76 C89 1.412666
C77 O78 1.358980
C77 C83 1.410924
O78 C79 1.416086
C79 H82 1.112634
C79 H80 1.105636
C79 H81 1.111783
C83 C85 1.402278
C83 H84 1.097072
C85 C86 1.402164
C85 H88 1.100465
C86 C89 1.410384
C86 H87 1.096771
C89 O90 1.368376
O90 C91 1.435054
C91 H94 1.105912
C91 H92 1.110678
C91 H93 1.109817

Solvation input

CPCM Dielectric -0.01835410Eh

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 -2415.16583333 Eh
Nuclear Repulsion 7260.49437269 Eh
Electronic Energy -9675.66020602 Eh
One Electron Energy -17826.36896142 Eh
Two Electron Energy 8150.70875540 Eh
Potential Energy -4742.80791244 Eh
Kinetic Energy 2327.64207911 Eh
Virial Ratio 2.03760190
MP2 Energy -2419.04256737 Eh
Dispersion correction -0.091364183 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 67.01827 -64.59337 2.42490
y 61.37544 -60.14422 1.23121
z -60.79514 59.88282 -0.91231
μ [Debye] 7.29116

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2415.16583333 Eh
CPCM Dielectric -0.0183541 Eh
Nuclear Repulsion 7260.49437269 Eh
MP2 Energy -2419.04256737 Eh
Dispersion correction -0.091364183 Eh

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