GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-70-t4ob-2h2o/3y-me4tbuxphos-70-t4ob-2h2o-orcasp 3y-me4tbuxphos-70-t4ob-2h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3318
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H68BO6PPd
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 P34 2.324292
Pd1 O27 2.071939
Pd1 O2 1.999593
O2 H4 0.977745
H3 C5 1.098335
C5 C6 1.380663
C5 C7 1.426924
C6 C10 1.431047
C6 H17 1.099604
C7 C8 1.403277
C7 H15 1.098434
C8 C9 1.433292
C8 H16 1.099885
C9 C14 1.421828
C9 C10 1.439335
C10 C11 1.422843
C11 H20 1.100131
C11 C12 1.387505
C12 C13 1.419617
C12 H21 1.100574
C13 C14 1.388909
C13 H18 1.100906
C14 H19 1.100775
O22 H23 0.998322
O22 B25 1.379554
H24 O26 0.974111
B25 O27 1.369522
B25 O26 1.398539
O28 H29 1.011397
O28 H31 0.974678
H30 O32 0.975630
O32 H33 1.024772
P34 C35 1.983666
P34 C108 1.942775
P34 C48 1.923371
C35 C36 1.546169
C35 C40 1.544705
C35 C44 1.539674
C36 H37 1.103294
C36 H39 1.106717
C36 H38 1.111779
C40 H43 1.110152
C40 H41 1.105614
C40 H42 1.103969
C44 H45 1.104037
C44 H47 1.105917
C44 H46 1.111073
C48 C49 1.429909
C48 C69 1.440282
C49 C54 1.422188
C49 C50 1.502740
C50 H51 1.090451
C50 H53 1.111512
C50 H52 1.106172
C54 C55 1.511563
C54 C59 1.407449
C55 H57 1.109335
C55 H58 1.102754
C55 H56 1.110952
C59 C65 1.509769
C59 C60 1.417288
C60 C69 1.426364
C60 C61 1.514543
C61 H63 1.109446
C61 H62 1.109650
C61 H64 1.101267
C65 H66 1.112191
C65 H68 1.106960
C65 H67 1.104030
C69 C70 1.508691
C70 C97 1.421296
C70 C71 1.433522
C71 C82 1.407369
C71 C72 1.533010
C72 H81 1.107558
C72 C77 1.539803
C72 C73 1.537332
C73 H75 1.109916
C73 H76 1.107856
C73 H74 1.108841
C77 H80 1.109528
C77 H78 1.110131
C77 H79 1.105833
C82 H83 1.100295
C82 C84 1.406607
C84 C95 1.401737
C84 C85 1.521929
C85 C86 1.538010
C85 H94 1.112155
C85 C90 1.538402
C86 H88 1.107896
C86 H89 1.109836
C86 H87 1.109290
C90 H93 1.109433
C90 H92 1.109947
C90 H91 1.108436
C95 C97 1.408695
C95 H96 1.101993
C97 C98 1.524883
C98 C104 1.540007
C98 H99 1.107539
C98 C100 1.534118
C100 H101 1.109860
C100 H103 1.105902
C100 H102 1.106833
C104 H106 1.109167
C104 H105 1.109931
C104 H107 1.104939
C108 C117 1.537930
C108 C109 1.535551
C108 C113 1.535358
C109 H110 1.104972
C109 H112 1.110972
C109 H111 1.100785
C113 H115 1.104820
C113 H116 1.110837
C113 H114 1.104370
C117 H120 1.107898
C117 H118 1.110479
C117 H119 1.103246

Solvation input

CPCM Dielectric -0.01676671Eh

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
B 1.9200
P 2.1200

Total SCF energy

Value Units
Total Energy -2617.82977647 Eh
Nuclear Repulsion 9141.25499568 Eh
Electronic Energy -11759.08477215 Eh
One Electron Energy -21852.67734897 Eh
Two Electron Energy 10093.59257682 Eh
Potential Energy -5146.97364498 Eh
Kinetic Energy 2529.14386851 Eh
Virial Ratio 2.03506558
MP2 Energy -2622.24605454 Eh
Dispersion correction -0.117246795 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 110.46424 -108.31311 2.15113
y 22.27400 -23.04491 -0.77091
z -30.34909 30.22390 -0.12519
μ [Debye] 5.81696

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2617.82977647 Eh
CPCM Dielectric -0.01676671 Eh
Nuclear Repulsion 9141.25499568 Eh
MP2 Energy -2622.24605454 Eh
Dispersion correction -0.117246795 Eh

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