GENERAL INFO

Title: /3q-adjohnphos/3q-adjohnphos-21-t4 3q-adjohnphos-21-t4-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/727
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C42H49O2PPd
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 O4 2.030813
Pd1 O2 2.022197
Pd1 P24 2.294038
O2 H3 0.977688
O4 H6 0.977810
H5 C7 1.099110
C7 C9 1.430839
C7 C8 1.404686
C8 H19 1.100418
C8 C12 1.434298
C9 C10 1.383079
C9 H17 1.100243
C10 H18 1.101492
C10 C11 1.433750
C11 C12 1.440781
C11 C16 1.423114
C12 C13 1.421279
C13 C14 1.389105
C13 H22 1.099626
C14 C15 1.418748
C14 H23 1.100594
C15 H20 1.100484
C15 C16 1.388623
C16 H21 1.101259
P24 C46 1.911991
P24 C25 1.859553
P24 C71 1.930796
C25 C26 1.427822
C25 C44 1.415964
C26 C38 1.417424
C26 C27 1.489517
C27 C36 1.414374
C27 C28 1.413858
C28 C30 1.405789
C28 H29 1.095560
C30 C32 1.402463
C30 H31 1.099733
C32 C34 1.403706
C32 H33 1.100911
C34 C36 1.403266
C34 H35 1.100431
C36 H37 1.101009
C38 H39 1.100171
C38 C40 1.397179
C40 H41 1.100504
C40 C42 1.401048
C42 H43 1.100287
C42 C44 1.399051
C44 H45 1.096168
C46 C65 1.548255
C46 C47 1.549608
C46 C68 1.552177
C47 C50 1.541268
C47 H48 1.109820
C47 H49 1.109395
C50 C52 1.539180
C50 H51 1.111194
C50 C62 1.540144
C52 H61 1.111585
C52 H53 1.112085
C52 C54 1.539696
C54 C65 1.547201
C54 H55 1.111351
C54 C56 1.538387
C56 H59 1.111570
C56 C57 1.537546
C56 H60 1.111691
C57 H58 1.110876
C57 C68 1.541836
C57 C62 1.540388
C62 H64 1.111690
C62 H63 1.109585
C65 H67 1.108622
C65 H66 1.106140
C68 H69 1.107298
C68 H70 1.111824
C71 C93 1.550722
C71 C72 1.548379
C71 C90 1.554506
C72 H74 1.108525
C72 H73 1.108565
C72 C75 1.546840
C75 C77 1.538602
C75 H76 1.111259
C75 C87 1.539747
C77 H86 1.111378
C77 C79 1.538169
C77 H78 1.111677
C79 C81 1.539074
C79 H80 1.111432
C79 C90 1.540560
C81 C82 1.539438
C81 H85 1.111684
C81 H84 1.110322
C82 H83 1.110857
C82 C87 1.539555
C82 C93 1.541402
C87 H88 1.111768
C87 H89 1.111602
C90 H92 1.107218
C90 H91 1.109634
C93 H94 1.109003
C93 H95 1.112128

Solvation input

CPCM Dielectric -0.01538445Eh

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
P 2.1200

Total SCF energy

Value Units
Total Energy -2243.45716862 Eh
Nuclear Repulsion 6998.23511789 Eh
Electronic Energy -9241.69228651 Eh
One Electron Energy -17057.55497924 Eh
Two Electron Energy 7815.86269273 Eh
Potential Energy -4399.40533289 Eh
Kinetic Energy 2155.94816428 Eh
Virial Ratio 2.04058957
MP2 Energy -2247.18262257 Eh
Dispersion correction -0.099274016 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 102.45566 -101.72854 0.72712
y 33.10215 -33.02351 0.07864
z -10.57690 10.60614 0.02924
μ [Debye] 1.86046

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2243.45716862 Eh
CPCM Dielectric -0.01538445 Eh
Nuclear Repulsion 6998.23511789 Eh
MP2 Energy -2247.18262257 Eh
Dispersion correction -0.099274016 Eh

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