GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-08-c3-boh3/3w-tbuxphos-08-c3-boh3-orcasp 3w-tbuxphos-08-c3-boh3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3640
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C39H58BO5PPd
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 P31 2.304870
Pd1 C17 1.983519
Pd1 O9 2.169621
Pd1 O7 2.176499
O2 B4 1.525495
O2 H3 0.975078
B4 O7 1.524683
B4 O5 1.441500
B4 O6 1.449777
O5 H29 0.971636
O6 H30 0.972061
O7 H8 0.979092
O9 H10 0.977274
O9 H11 1.048696
H12 C14 1.100643
H13 C15 1.102083
C14 C17 1.435126
C14 C15 1.388607
C15 C18 1.425492
H16 C19 1.101622
C17 C20 1.390214
C18 C19 1.425263
C18 C21 1.442076
C19 C22 1.387619
C20 C21 1.428587
C20 H24 1.097998
C21 C25 1.426550
C22 H23 1.100612
C22 C26 1.421665
C25 C26 1.387364
C25 H27 1.101683
C26 H28 1.100848
P31 C32 1.936196
P31 C45 1.945454
P31 C58 1.877031
C32 C41 1.537565
C32 C33 1.541341
C32 C37 1.538874
C33 H36 1.109545
C33 H35 1.107412
C33 H34 1.111572
C37 H40 1.110622
C37 H39 1.107162
C37 H38 1.107741
C41 H42 1.106445
C41 H43 1.110773
C41 H44 1.106444
C45 C50 1.539741
C45 C54 1.541479
C45 C46 1.538071
C46 H47 1.110686
C46 H49 1.101518
C46 H48 1.108646
C50 H52 1.110383
C50 H53 1.107544
C50 H51 1.102409
C54 H56 1.104943
C54 H57 1.104210
C54 H55 1.110729
C58 C59 1.427897
C58 C104 1.417187
C59 C98 1.417988
C59 C60 1.504614
C60 C87 1.429296
C60 C61 1.420933
C61 C62 1.525305
C61 C72 1.407213
C62 C63 1.540391
C62 H71 1.109074
C62 C67 1.533293
C63 H66 1.106122
C63 H64 1.109968
C63 H65 1.109683
C67 H68 1.109592
C67 H70 1.107274
C67 H69 1.109013
C72 C73 1.403349
C72 H86 1.098993
C73 C76 1.521254
C73 C74 1.404479
C74 C87 1.408877
C74 H75 1.100099
C76 C77 1.539800
C76 H85 1.112037
C76 C81 1.535946
C77 H80 1.108536
C77 H79 1.109665
C77 H78 1.110266
C81 H84 1.108383
C81 H82 1.110700
C81 H83 1.109212
C87 C88 1.530777
C88 H89 1.107998
C88 C90 1.538654
C88 C94 1.540395
C90 H92 1.107248
C90 H93 1.108979
C90 H91 1.110599
C94 H96 1.109469
C94 H95 1.106681
C94 H97 1.110016
C98 H99 1.100156
C98 C100 1.397437
C100 H101 1.100408
C100 C102 1.399702
C102 H103 1.100294
C102 C104 1.398918
C104 H105 1.093880

Solvation input

CPCM Dielectric -0.01679742Eh

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 -2384.91245053 Eh
Nuclear Repulsion 7600.84399281 Eh
Electronic Energy -9985.75644334 Eh
One Electron Energy -18458.43040752 Eh
Two Electron Energy 8472.67396418 Eh
Potential Energy -4682.05271286 Eh
Kinetic Energy 2297.14026232 Eh
Virial Ratio 2.03820933
MP2 Energy -2388.87041705 Eh
Dispersion correction -0.102121812 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 65.57698 -65.24268 0.33430
y -37.97727 36.14662 -1.83065
z 46.47973 -45.46560 1.01414
μ [Debye] 5.38688

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2384.91245053 Eh
CPCM Dielectric -0.01679742 Eh
Nuclear Repulsion 7600.84399281 Eh
MP2 Energy -2388.87041705 Eh
Dispersion correction -0.102121812 Eh

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