GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-78-t6ob/3y-me4tbuxphos-78-t6ob-orcasp 3y-me4tbuxphos-78-t6ob-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3302
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C33H58BO5PPd
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 O2 1.994957
Pd1 O4 2.143880
Pd1 O8 2.166941
Pd1 P13 2.288994
O2 H3 0.978050
O4 H6 0.986187
O4 B7 1.536147
O5 B7 1.438002
O5 H11 0.971878
B7 O8 1.551931
B7 O9 1.433682
O8 H12 0.977959
O9 H10 0.971803
P13 C14 1.932338
P13 C27 1.970941
P13 C40 1.902851
C14 C19 1.541860
C14 C23 1.540409
C14 C15 1.536401
C15 H18 1.110865
C15 H17 1.104042
C15 H16 1.105387
C19 H21 1.106829
C19 H20 1.105682
C19 H22 1.110999
C23 H25 1.106915
C23 H26 1.110923
C23 H24 1.108640
C27 C36 1.543650
C27 C32 1.549089
C27 C28 1.536329
C28 H31 1.107250
C28 H29 1.105588
C28 H30 1.110924
C32 H33 1.106382
C32 H35 1.111469
C32 H34 1.104265
C36 H39 1.105557
C36 H37 1.110137
C36 H38 1.103662
C40 C95 1.425103
C40 C41 1.435804
C41 C80 1.424155
C41 C42 1.505779
C42 C43 1.426110
C42 C69 1.430476
C43 C44 1.407649
C43 C59 1.530577
C44 C45 1.402228
C44 H58 1.096727
C45 C56 1.404475
C45 C46 1.520343
C46 H51 1.111049
C46 C52 1.539688
C46 C47 1.533279
C47 H50 1.107289
C47 H49 1.109124
C47 H48 1.110206
C52 H53 1.109815
C52 H55 1.108764
C52 H54 1.110332
C56 C69 1.408381
C56 H57 1.100536
C59 C64 1.536313
C59 H68 1.106807
C59 C60 1.539019
C60 H63 1.109538
C60 H62 1.109361
C60 H61 1.104402
C64 H65 1.108436
C64 H67 1.110187
C64 H66 1.109275
C69 C70 1.532282
C70 C76 1.538487
C70 C71 1.540346
C70 H75 1.107630
C71 H74 1.109988
C71 H73 1.105093
C71 H72 1.109622
C76 H79 1.107382
C76 H78 1.108812
C76 H77 1.109434
C80 C85 1.419268
C80 C81 1.514836
C81 H82 1.109987
C81 H84 1.101874
C81 H83 1.108719
C85 C86 1.509177
C85 C90 1.410598
C86 H89 1.112016
C86 H88 1.107482
C86 H87 1.103755
C90 C95 1.421409
C90 C91 1.511173
C91 H92 1.110027
C91 H93 1.102745
C91 H94 1.110434
C95 C96 1.501815
C96 H97 1.106737
C96 H99 1.111871
C96 H98 1.092585

Solvation input

CPCM Dielectric -0.01353877Eh

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
P 2.1200
C 1.8500

Total SCF energy

Value Units
Total Energy -2156.91327414 Eh
Nuclear Repulsion 6587.35184976 Eh
Electronic Energy -8744.26512390 Eh
One Electron Energy -16127.89704493 Eh
Two Electron Energy 7383.63192103 Eh
Potential Energy -4226.95148397 Eh
Kinetic Energy 2070.03820983 Eh
Virial Ratio 2.04196786
MP2 Energy -2160.48375589 Eh
Dispersion correction -0.094216379 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 59.89737 -57.61089 2.28648
y -133.73298 132.06834 -1.66465
z -34.67188 33.83505 -0.83683
μ [Debye] 7.49693

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2156.91327414 Eh
CPCM Dielectric -0.01353877 Eh
Nuclear Repulsion 6587.35184976 Eh
MP2 Energy -2160.48375589 Eh
Dispersion correction -0.094216379 Eh

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