GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-76-t5ob-1h2o/3x-tbubrettphos-76-t5ob-1h2o-orcasp 3x-tbubrettphos-76-t5ob-1h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3426
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C31H54BO7PPd
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 P13 2.274516
Pd1 O4 2.053951
Pd1 O2 2.023859
Pd1 O10 2.193027
O2 H3 0.981686
O4 B5 1.339468
B5 O8 1.392004
B5 O6 1.420004
O6 H7 0.974219
O8 H9 0.973506
O10 H12 1.004789
O10 H11 0.999363
P13 C83 1.944408
P13 C14 1.932514
P13 C27 1.887823
C14 C15 1.539441
C14 C23 1.540896
C14 C19 1.537335
C15 H17 1.111363
C15 H16 1.104251
C15 H18 1.108419
C19 H20 1.102808
C19 H22 1.106230
C19 H21 1.111287
C23 H24 1.110867
C23 H25 1.104354
C23 H26 1.106559
C27 C77 1.430062
C27 C28 1.426970
C28 C29 1.429274
C28 C39 1.504854
C29 C35 1.399396
C29 O30 1.367589
O30 C31 1.413511
C31 H32 1.113301
C31 H34 1.113751
C31 H33 1.105601
C35 C37 1.398338
C35 H36 1.097377
C37 H38 1.097029
C37 C77 1.401277
C39 C40 1.419423
C39 C66 1.430116
C40 C51 1.409054
C40 C41 1.525527
C41 H50 1.108373
C41 C46 1.535748
C41 C42 1.542126
C42 H44 1.104565
C42 H43 1.110327
C42 H45 1.109882
C46 H48 1.109754
C46 H49 1.110075
C46 H47 1.107054
C51 C53 1.400899
C51 H52 1.098200
C53 C54 1.523335
C53 C64 1.407322
C54 H55 1.113993
C54 C56 1.541826
C54 C60 1.531979
C56 H58 1.108783
C56 H59 1.108756
C56 H57 1.109752
C60 H61 1.108668
C60 H62 1.109699
C60 H63 1.108554
C64 C66 1.406151
C64 H65 1.101617
C66 C67 1.531190
C67 H72 1.108338
C67 C73 1.537973
C67 C68 1.541031
C68 H71 1.109637
C68 H70 1.110195
C68 H69 1.105125
C73 H74 1.107713
C73 H76 1.108923
C73 H75 1.109743
C77 O78 1.363419
O78 C79 1.413038
C79 H80 1.106437
C79 H82 1.112321
C79 H81 1.112907
C83 C84 1.537516
C83 C88 1.545951
C83 C92 1.537615
C84 H87 1.099644
C84 H86 1.106453
C84 H85 1.110747
C88 H91 1.104201
C88 H89 1.111337
C88 H90 1.107343
C92 H93 1.111130
C92 H94 1.106489
C92 H95 1.106593

Solvation input

CPCM Dielectric -0.01450450Eh

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 -2228.67846663 Eh
Nuclear Repulsion 6557.32713549 Eh
Electronic Energy -8786.00560213 Eh
One Electron Energy -16171.49142768 Eh
Two Electron Energy 7385.48582555 Eh
Potential Energy -4370.47108192 Eh
Kinetic Energy 2141.79261529 Eh
Virial Ratio 2.04056688
MP2 Energy -2232.28486541 Eh
Dispersion correction -0.087912434 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.99548 9.60437 1.60889
y 128.37303 -125.43972 2.93330
z 19.55222 -19.14376 0.40846
μ [Debye] 8.56689

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2228.67846663 Eh
CPCM Dielectric -0.0145045 Eh
Nuclear Repulsion 6557.32713549 Eh
MP2 Energy -2232.28486541 Eh
Dispersion correction -0.087912434 Eh

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