GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-69-t4-boh3/3x-tbubrettphos-69-t4-boh3-orcasp 3x-tbubrettphos-69-t4-boh3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3440
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 O24 2.124423
Pd1 O25 2.137358
Pd1 O2 1.996872
Pd1 P31 2.270360
O2 H3 0.981379
H4 C5 1.100760
C5 C7 1.422034
C5 C6 1.387517
C6 H17 1.101391
C6 C10 1.425890
C7 H15 1.100703
C7 C8 1.387359
C8 C9 1.425596
C8 H16 1.099960
C9 C10 1.442916
C9 C14 1.428091
C10 C11 1.427028
C11 C12 1.386287
C11 H20 1.101499
C12 H21 1.100538
C12 C13 1.423330
C13 H18 1.100318
C13 C14 1.389577
C14 H19 1.100626
H22 O24 0.981085
H23 O25 0.976038
O24 B26 1.519694
O25 B26 1.584645
B26 O29 1.421126
B26 O28 1.435254
H27 O28 0.972353
O29 H30 0.972074
P31 C45 1.886506
P31 C101 1.931823
P31 C32 1.944236
C32 C41 1.537505
C32 C33 1.538282
C32 C37 1.546094
C33 H35 1.111111
C33 H34 1.106452
C33 H36 1.105780
C37 H39 1.107598
C37 H38 1.103875
C37 H40 1.111151
C41 H43 1.106700
C41 H42 1.099661
C41 H44 1.110678
C45 C62 1.428119
C45 C46 1.429856
C46 O47 1.364080
C46 C52 1.400584
O47 C48 1.413183
C48 H51 1.112301
C48 H49 1.106446
C48 H50 1.112919
C52 H53 1.096983
C52 C54 1.397923
C54 H55 1.097300
C54 C56 1.399321
C56 O57 1.367003
C56 C62 1.430242
O57 C58 1.413942
C58 H61 1.113256
C58 H60 1.105573
C58 H59 1.113515
C62 C63 1.506442
C63 C90 1.424528
C63 C64 1.425759
C64 C65 1.530711
C64 C75 1.409992
C65 C66 1.535801
C65 C70 1.542376
C65 H74 1.108532
C66 H68 1.109031
C66 H69 1.109557
C66 H67 1.106202
C70 H72 1.104843
C70 H73 1.109767
C70 H71 1.110197
C75 H76 1.098851
C75 C77 1.405388
C77 C88 1.404508
C77 C78 1.524274
C78 H79 1.114092
C78 C84 1.532818
C78 C80 1.540625
C80 H82 1.106393
C80 H83 1.109607
C80 H81 1.107714
C84 H85 1.108605
C84 H86 1.109707
C84 H87 1.108912
C88 H89 1.101754
C88 C90 1.405090
C90 C91 1.528013
C91 C97 1.535991
C91 H92 1.109249
C91 C93 1.542394
C93 H95 1.109917
C93 H96 1.103779
C93 H94 1.110115
C97 H98 1.105157
C97 H99 1.110876
C97 H100 1.109393
C101 C110 1.542957
C101 C106 1.537670
C101 C102 1.539525
C102 H105 1.107952
C102 H104 1.110953
C102 H103 1.103531
C106 H108 1.105734
C106 H109 1.102738
C106 H107 1.111465
C110 H113 1.107489
C110 H111 1.106802
C110 H112 1.110285

Solvation input

CPCM Dielectric -0.01923873Eh

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 -2613.35683993 Eh
Nuclear Repulsion 8802.34488260 Eh
Electronic Energy -11415.70172253 Eh
One Electron Energy -21172.38214763 Eh
Two Electron Energy 9756.68042510 Eh
Potential Energy -5138.07992591 Eh
Kinetic Energy 2524.72308598 Eh
Virial Ratio 2.03510633
MP2 Energy -2617.67722814 Eh
Dispersion correction -0.108139718 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -35.82375 31.86229 -3.96146
y 72.74368 -72.92582 -0.18214
z 68.06958 -66.54879 1.52078
μ [Debye] 10.79566

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2613.35683993 Eh
CPCM Dielectric -0.01923873 Eh
Nuclear Repulsion 8802.3448826 Eh
MP2 Energy -2617.67722814 Eh
Dispersion correction -0.108139718 Eh

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