GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-24-t5 3o-tbubrettphos-24-t5-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/818
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H62BO7PPd
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 O27 1.986351
Pd1 P31 2.443059
Pd1 C10 2.015559
Pd1 O2 2.219374
O2 H3 0.982560
O2 B4 1.404906
B4 O6 1.362196
B4 O5 1.371971
O5 H30 0.973087
O6 H29 0.989882
O7 H9 0.988210
O7 H8 0.976400
C10 C11 1.400712
C10 C12 1.433332
C11 C15 1.431574
C11 H22 1.104200
C12 H20 1.101085
C12 C13 1.388184
C13 H21 1.102452
C13 C14 1.426060
C14 C15 1.442570
C14 C19 1.425381
C15 C16 1.426058
C16 H25 1.101598
C16 C17 1.387328
C17 C18 1.421575
C17 H26 1.100846
C18 C19 1.387439
C18 H23 1.100605
C19 H24 1.101568
O27 H28 0.977816
P31 C45 1.935696
P31 C32 1.934542
P31 C58 1.916175
C32 C41 1.535675
C32 C37 1.552888
C32 C33 1.529697
C33 H35 1.102009
C33 H34 1.111557
C33 H36 1.107096
C37 H40 1.103427
C37 H38 1.109929
C37 H39 1.109507
C41 H42 1.110679
C41 H44 1.108335
C41 H43 1.100554
C45 C54 1.540029
C45 C46 1.539918
C45 C50 1.532368
C46 H49 1.110687
C46 H47 1.107602
C46 H48 1.104852
C50 H51 1.111570
C50 H52 1.108060
C50 H53 1.104458
C54 H55 1.111062
C54 H57 1.104403
C54 H56 1.106421
C58 C75 1.434635
C58 C59 1.445862
C59 O70 1.357258
C59 C60 1.402042
C60 H61 1.096560
C60 C62 1.394342
C62 H63 1.097263
C62 C64 1.398970
C64 C75 1.430340
C64 O65 1.370525
O65 C66 1.414224
C66 H67 1.113209
C66 H69 1.113464
C66 H68 1.105685
O70 C71 1.420617
C71 H72 1.104627
C71 H74 1.108278
C71 H73 1.112219
C75 C76 1.507141
C76 C77 1.429458
C76 C103 1.420714
C77 C78 1.531067
C77 C88 1.404464
C78 C79 1.541615
C78 C84 1.536314
C78 H83 1.108289
C79 H81 1.110047
C79 H82 1.108938
C79 H80 1.104447
C84 H86 1.109425
C84 H85 1.108071
C84 H87 1.105467
C88 C90 1.405371
C88 H89 1.100774
C90 C93 1.521246
C90 C91 1.401970
C91 H92 1.101529
C91 C103 1.408235
C93 C95 1.539132
C93 H94 1.112160
C93 C99 1.536959
C95 H98 1.109611
C95 H96 1.108575
C95 H97 1.110054
C99 H100 1.108331
C99 H102 1.109307
C99 H101 1.109782
C103 C104 1.526926
C104 C106 1.541485
C104 C110 1.537790
C104 H105 1.108085
C106 H107 1.109703
C106 H109 1.104326
C106 H108 1.110178
C110 H111 1.106111
C110 H112 1.108795
C110 H113 1.109506

Solvation input

CPCM Dielectric -0.01967550Eh

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 -2613.31780351 Eh
Nuclear Repulsion 8509.35222045 Eh
Electronic Energy -11122.67002396 Eh
One Electron Energy -20584.05723835 Eh
Two Electron Energy 9461.38721439 Eh
Potential Energy -5138.04808308 Eh
Kinetic Energy 2524.73027957 Eh
Virial Ratio 2.03508792
MP2 Energy -2617.63988979 Eh
Dispersion correction -0.104991550 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 202.38070 -199.32800 3.05271
y -45.89944 46.32205 0.42261
z -0.60588 -0.21351 -0.81939
μ [Debye] 8.10551

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2613.31780351 Eh
CPCM Dielectric -0.0196755 Eh
Nuclear Repulsion 8509.35222045 Eh
MP2 Energy -2617.63988979 Eh
Dispersion correction -0.104991550 Eh

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