GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-33-ts-rxt-ya 3n-tbuxphos-33-ts-rxt-ya-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/865
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 O4 2.121306
Pd1 O2 2.011609
Pd1 P28 2.256487
O2 H3 0.983137
O4 H6 0.978961
O4 B7 1.609086
O5 B7 1.457302
O5 H26 0.971793
B7 C9 1.618953
B7 O8 1.469372
O8 H27 0.976341
C9 C11 1.431981
C9 C10 1.394098
C10 H21 1.101773
C10 C14 1.425687
C11 H19 1.103386
C11 C12 1.387138
C12 H20 1.102443
C12 C13 1.425292
C13 C18 1.426039
C13 C14 1.442750
C14 C15 1.427063
C15 H24 1.102115
C15 C16 1.387311
C16 C17 1.422434
C16 H25 1.101103
C17 H22 1.101018
C17 C18 1.387645
C18 H23 1.101979
P28 C29 1.916498
P28 C42 1.922882
P28 C55 1.848545
C29 C34 1.535657
C29 C38 1.536570
C29 C30 1.541182
C30 H31 1.103664
C30 H33 1.106429
C30 H32 1.110292
C34 H35 1.107845
C34 H36 1.106434
C34 H37 1.110732
C38 H41 1.107077
C38 H40 1.109982
C38 H39 1.107675
C42 C51 1.538119
C42 C43 1.538024
C42 C47 1.541850
C43 H44 1.106172
C43 H45 1.110760
C43 H46 1.106192
C47 H50 1.110663
C47 H49 1.106851
C47 H48 1.106618
C51 H52 1.110615
C51 H54 1.105398
C51 H53 1.108537
C55 C56 1.421513
C55 C101 1.413621
C56 C57 1.509871
C56 C95 1.413800
C57 C58 1.442807
C57 C84 1.440075
C58 C59 1.399802
C58 C74 1.528600
C59 H73 1.101564
C59 C60 1.413755
C60 C61 1.520801
C60 C71 1.398034
C61 C62 1.530425
C61 C67 1.540678
C61 H66 1.111295
C62 H64 1.108252
C62 H65 1.108333
C62 H63 1.110155
C67 H70 1.109050
C67 H69 1.108371
C67 H68 1.110138
C71 C84 1.420628
C71 H72 1.098968
C74 C80 1.541768
C74 C75 1.539625
C74 H79 1.107721
C75 H77 1.106044
C75 H78 1.108662
C75 H76 1.109580
C80 H81 1.109195
C80 H82 1.109553
C80 H83 1.106266
C84 C85 1.527411
C85 C86 1.541405
C85 H94 1.106916
C85 C90 1.534782
C86 H89 1.107618
C86 H87 1.109173
C86 H88 1.109526
C90 H91 1.108403
C90 H92 1.108556
C90 H93 1.109531
C95 C97 1.399652
C95 H96 1.099971
C97 H98 1.100387
C97 C99 1.401655
C99 H100 1.100232
C99 C101 1.400450
C101 H102 1.095908

Solvation input

CPCM Dielectric -0.02115725Eh

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 -2308.60709291 Eh
Nuclear Repulsion 7208.56584864 Eh
Electronic Energy -9517.17294154 Eh
One Electron Energy -17568.50654847 Eh
Two Electron Energy 8051.33360692 Eh
Potential Energy -4529.61038441 Eh
Kinetic Energy 2221.00329150 Eh
Virial Ratio 2.03944335
MP2 Energy -2312.44144368 Eh
Dispersion correction -0.098987723 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.35681 -17.25300 4.10381
y -2.18609 4.67806 2.49198
z -47.22908 46.58447 -0.64461
μ [Debye] 12.31310

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2308.60709291 Eh
CPCM Dielectric -0.02115725 Eh
Nuclear Repulsion 7208.56584864 Eh
MP2 Energy -2312.44144368 Eh
Dispersion correction -0.098987723 Eh

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