GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-26-t6 3o-tbubrettphos-26-t6-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/816
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 C13 2.346719
Pd1 O27 2.001281
Pd1 C12 2.373288
Pd1 P31 2.331597
Pd1 O2 2.095996
O2 H3 0.975564
O2 B4 1.580529
B4 O5 1.446502
B4 O6 1.470393
B4 O7 1.454773
O5 H30 0.971404
O6 H29 0.972339
O7 H9 0.972685
H8 C10 1.099899
C10 C11 1.378852
C10 C12 1.433199
C11 C15 1.436445
C11 H22 1.100975
C12 H20 1.104303
C12 C13 1.412333
C13 C14 1.442458
C13 H21 1.101769
C14 C15 1.440694
C14 C19 1.420017
C15 C16 1.423516
C16 H25 1.101157
C16 C17 1.390397
C17 H26 1.100405
C17 C18 1.417508
C18 C19 1.390730
C18 H23 1.100309
C19 H24 1.101252
O27 H28 0.976935
P31 C58 1.886430
P31 C32 1.945245
P31 C45 1.931497
C32 C37 1.539822
C32 C41 1.540422
C32 C33 1.536282
C33 H34 1.106834
C33 H35 1.103693
C33 H36 1.110919
C37 H39 1.106018
C37 H40 1.105624
C37 H38 1.110266
C41 H44 1.105041
C41 H42 1.103661
C41 H43 1.110202
C45 C54 1.532935
C45 C46 1.547662
C45 C50 1.532816
C46 H49 1.110335
C46 H47 1.107748
C46 H48 1.101660
C50 H52 1.106457
C50 H51 1.103810
C50 H53 1.111027
C54 H55 1.106188
C54 H57 1.110405
C54 H56 1.099313
C58 C59 1.439267
C58 C75 1.425085
C59 C60 1.400120
C59 O70 1.354255
C60 H61 1.097048
C60 C62 1.396609
C62 H63 1.097395
C62 C64 1.398498
C64 O65 1.371768
C64 C75 1.430954
O65 C66 1.412075
C66 H67 1.113925
C66 H68 1.105940
C66 H69 1.113695
O70 C71 1.416996
C71 H72 1.111413
C71 H74 1.106226
C71 H73 1.113391
C75 C76 1.506303
C76 C77 1.420316
C76 C103 1.431118
C77 C88 1.408964
C77 C78 1.527297
C78 H83 1.107995
C78 C84 1.538400
C78 C79 1.541237
C79 H80 1.104315
C79 H82 1.109812
C79 H81 1.110162
C84 H86 1.106450
C84 H85 1.109551
C84 H87 1.108938
C88 C90 1.401076
C88 H89 1.101865
C90 C93 1.521588
C90 C91 1.405959
C91 H92 1.100047
C91 C103 1.404961
C93 C99 1.539154
C93 C95 1.536888
C93 H94 1.112272
C95 H96 1.108297
C95 H98 1.109431
C95 H97 1.109757
C99 H101 1.110014
C99 H100 1.108624
C99 H102 1.109744
C103 C104 1.531843
C104 C110 1.537720
C104 H105 1.110965
C104 C106 1.541381
C106 H108 1.103521
C106 H107 1.110586
C106 H109 1.109320
C110 H112 1.110556
C110 H111 1.108912
C110 H113 1.106715

Solvation input

CPCM Dielectric -0.02008757Eh

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 -2613.32686142 Eh
Nuclear Repulsion 8752.82297708 Eh
Electronic Energy -11366.14983850 Eh
One Electron Energy -21073.62575033 Eh
Two Electron Energy 9707.47591182 Eh
Potential Energy -5138.08984356 Eh
Kinetic Energy 2524.76298213 Eh
Virial Ratio 2.03507810
MP2 Energy -2617.65444351 Eh
Dispersion correction -0.107726689 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -215.93131 214.30937 -1.62194
y -8.30928 9.20971 0.90044
z -11.46706 11.94575 0.47869
μ [Debye] 4.86981

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2613.32686142 Eh
CPCM Dielectric -0.02008757 Eh
Nuclear Repulsion 8752.82297708 Eh
MP2 Energy -2617.65444351 Eh
Dispersion correction -0.107726689 Eh

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