GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-65-t4ob/3y-me4tbuxphos-65-t4ob-orcasp 3y-me4tbuxphos-65-t4ob-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3328
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H64BO4PPd
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 O22 2.016963
Pd1 O2 2.017331
Pd1 P28 2.316034
O2 H4 0.977379
H3 C5 1.099021
C5 C6 1.382270
C5 C7 1.426338
C6 H17 1.100857
C6 C10 1.430587
C7 H15 1.099277
C7 C8 1.402764
C8 H16 1.099383
C8 C9 1.432097
C9 C10 1.440277
C9 C14 1.422759
C10 C11 1.421698
C11 H20 1.100538
C11 C12 1.387689
C12 C13 1.418591
C12 H21 1.100330
C13 C14 1.388867
C13 H18 1.100537
C14 H19 1.101463
O22 B23 1.354847
B23 O26 1.394678
B23 O24 1.394557
O24 H25 0.973735
O26 H27 0.973567
P28 C42 1.907635
P28 C29 1.979484
P28 C102 1.938857
C29 C34 1.547788
C29 C38 1.544870
C29 C30 1.539025
C30 H32 1.107044
C30 H33 1.105651
C30 H31 1.111179
C34 H35 1.111064
C34 H36 1.102723
C34 H37 1.107814
C38 H41 1.110159
C38 H40 1.104920
C38 H39 1.103727
C42 C43 1.427282
C42 C63 1.437476
C43 C44 1.501902
C43 C48 1.421762
C44 H46 1.091329
C44 H45 1.111484
C44 H47 1.106760
C48 C49 1.511277
C48 C53 1.409409
C49 H50 1.102589
C49 H51 1.110631
C49 H52 1.109608
C53 C54 1.418320
C53 C59 1.509320
C54 C55 1.516010
C54 C63 1.427217
C55 H58 1.108428
C55 H56 1.109632
C55 H57 1.101163
C59 H62 1.103475
C59 H60 1.107635
C59 H61 1.111841
C63 C64 1.509085
C64 C91 1.427115
C64 C65 1.432725
C65 C76 1.408016
C65 C66 1.536005
C66 C71 1.540623
C66 C67 1.538833
C66 H75 1.107723
C67 H69 1.109874
C67 H70 1.107433
C67 H68 1.108759
C71 H72 1.104696
C71 H74 1.110069
C71 H73 1.109455
C76 H77 1.100385
C76 C78 1.405408
C78 C79 1.522267
C78 C89 1.403343
C79 C85 1.537929
C79 H80 1.112265
C79 C81 1.538637
C81 H84 1.109967
C81 H82 1.108405
C81 H83 1.109467
C85 H88 1.109826
C85 H87 1.109293
C85 H86 1.108054
C89 H90 1.099680
C89 C91 1.408575
C91 C92 1.529818
C92 C98 1.540004
C92 C94 1.533805
C92 H93 1.103830
C94 H97 1.109361
C94 H96 1.110634
C94 H95 1.104660
C98 H99 1.104447
C98 H101 1.109225
C98 H100 1.109596
C102 C103 1.537430
C102 C111 1.537655
C102 C107 1.536655
C103 H105 1.102703
C103 H104 1.105711
C103 H106 1.110429
C107 H109 1.105390
C107 H108 1.103657
C107 H110 1.110709
C111 H112 1.108140
C111 H113 1.106387
C111 H114 1.110658

Solvation input

CPCM Dielectric -0.01782082Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
C 1.8500
B 1.9200
P 2.1200

Total SCF energy

Value Units
Total Energy -2465.31496662 Eh
Nuclear Repulsion 8466.22586761 Eh
Electronic Energy -10931.54083424 Eh
One Electron Energy -20291.58186429 Eh
Two Electron Energy 9360.04103005 Eh
Potential Energy -4842.32529393 Eh
Kinetic Energy 2377.01032731 Eh
Virial Ratio 2.03714946
MP2 Energy -2469.48522138 Eh
Dispersion correction -0.114121744 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 114.24128 -111.54051 2.70077
y 23.05831 -23.02462 0.03369
z -11.09599 11.71417 0.61818
μ [Debye] 7.04285

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2465.31496662 Eh
CPCM Dielectric -0.01782082 Eh
Nuclear Repulsion 8466.22586761 Eh
MP2 Energy -2469.48522138 Eh
Dispersion correction -0.114121744 Eh

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