GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-74-t5ob-rh/3w-tbuxphos-74-t5ob-rh-orcasp 3w-tbuxphos-74-t5ob-rh-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3550
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C39H56BO4PPd
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 O25 2.004128
Pd1 O2 2.111211
Pd1 O5 2.259172
Pd1 P28 2.247804
O2 B3 1.342376
B3 O4 1.376045
B3 O5 1.437179
O4 H27 0.973643
O5 H7 0.980048
H6 C8 1.100758
C8 C10 1.421305
C8 C9 1.386625
C9 H20 1.098698
C9 C13 1.426075
C10 H18 1.100923
C10 C11 1.386923
C11 C12 1.425705
C11 H19 1.101284
C12 C17 1.426198
C12 C13 1.443084
C13 C14 1.430095
C14 H23 1.103466
C14 C15 1.389555
C15 H24 1.100605
C15 C16 1.422600
C16 C17 1.386990
C16 H21 1.100558
C17 H22 1.101342
O25 H26 0.981128
P28 C29 1.937652
P28 C42 1.932349
P28 C55 1.864759
C29 C38 1.536815
C29 C34 1.537884
C29 C30 1.540962
C30 H31 1.110880
C30 H32 1.107155
C30 H33 1.105141
C34 H36 1.106106
C34 H35 1.110840
C34 H37 1.107178
C38 H41 1.106412
C38 H39 1.110821
C38 H40 1.106554
C42 C43 1.541560
C42 C51 1.539648
C42 C47 1.539813
C43 H44 1.108324
C43 H45 1.110695
C43 H46 1.107259
C47 H50 1.103163
C47 H48 1.110807
C47 H49 1.105820
C51 H52 1.111032
C51 H53 1.103844
C51 H54 1.108539
C55 C60 1.427339
C55 C56 1.416264
C56 H101 1.095507
C56 C57 1.399324
C57 C58 1.400363
C57 H99 1.100335
C58 H100 1.100479
C58 C59 1.398397
C59 C60 1.415551
C59 H102 1.099928
C60 C61 1.502521
C61 C88 1.420465
C61 C62 1.424644
C62 C63 1.528271
C62 C73 1.407416
C63 C69 1.540877
C63 C64 1.537315
C63 H68 1.108568
C64 H67 1.108914
C64 H65 1.109671
C64 H66 1.107620
C69 H70 1.109695
C69 H72 1.106851
C69 H71 1.109889
C73 H74 1.101740
C73 C75 1.406745
C75 C76 1.522631
C75 C86 1.402743
C76 H77 1.113191
C76 C78 1.541292
C76 C82 1.533261
C78 H79 1.109746
C78 H81 1.108468
C78 H80 1.108110
C82 H84 1.108548
C82 H83 1.108705
C82 H85 1.109599
C86 H87 1.098251
C86 C88 1.407733
C88 C89 1.524652
C89 C91 1.533347
C89 C95 1.541375
C89 H90 1.108235
C91 H94 1.109026
C91 H92 1.106891
C91 H93 1.109727
C95 H98 1.109718
C95 H96 1.107518
C95 H97 1.109908

Solvation input

CPCM Dielectric -0.01618949Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
B 1.9200
H 1.2000
C 1.8500
P 2.1200

Total SCF energy

Value Units
Total Energy -2308.65154295 Eh
Nuclear Repulsion 7260.29106533 Eh
Electronic Energy -9568.94260828 Eh
One Electron Energy -17672.83263963 Eh
Two Electron Energy 8103.89003135 Eh
Potential Energy -4529.65585926 Eh
Kinetic Energy 2221.00431631 Eh
Virial Ratio 2.03946288
MP2 Energy -2312.47661279 Eh
Dispersion correction -0.098524072 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 39.20265 -37.56149 1.64116
y -42.30079 42.87621 0.57541
z 16.50310 -16.33659 0.16651
μ [Debye] 4.44069

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2308.65154295 Eh
CPCM Dielectric -0.01618949 Eh
Nuclear Repulsion 7260.29106533 Eh
MP2 Energy -2312.47661279 Eh
Dispersion correction -0.098524072 Eh

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