GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-03-c1 3p-me4tbuxphos-03-c1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/792
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H64BO4PPd
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 O2 2.009139
Pd1 O4 2.095159
Pd1 P28 2.306895
O2 H3 0.980640
O4 B7 1.577510
O4 H6 0.986336
O5 B7 1.441327
O5 H27 0.972734
B7 O8 1.443632
B7 C9 1.648045
O8 H26 0.971654
C9 C11 1.437811
C9 C10 1.411774
C10 H21 1.101061
C10 C14 1.439709
C11 H19 1.101083
C11 C12 1.380315
C12 H20 1.102560
C12 C13 1.433997
C13 C14 1.439037
C13 C18 1.421779
C14 C15 1.421908
C15 H24 1.100911
C15 C16 1.390660
C16 H25 1.100684
C16 C17 1.417799
C17 H22 1.100619
C17 C18 1.390737
C18 H23 1.101557
P28 C29 1.928128
P28 C42 1.969336
P28 C55 1.908389
C29 C30 1.537541
C29 C38 1.534506
C29 C34 1.535252
C30 H31 1.107686
C30 H32 1.104023
C30 H33 1.109837
C34 H37 1.103620
C34 H36 1.105882
C34 H35 1.109059
C38 H40 1.104280
C38 H41 1.110972
C38 H39 1.105522
C42 C51 1.548253
C42 C47 1.543450
C42 C43 1.537554
C43 H46 1.110815
C43 H45 1.106788
C43 H44 1.106101
C47 H49 1.110044
C47 H48 1.104229
C47 H50 1.105461
C51 H54 1.103926
C51 H52 1.106961
C51 H53 1.111063
C55 C110 1.426613
C55 C56 1.438101
C56 C95 1.425163
C56 C57 1.509323
C57 C84 1.427612
C57 C58 1.431932
C58 C59 1.408741
C58 C74 1.531247
C59 H73 1.100938
C59 C60 1.399929
C60 C61 1.520465
C60 C71 1.403674
C61 C62 1.534326
C61 C67 1.542204
C61 H66 1.112625
C62 H64 1.108585
C62 H63 1.108755
C62 H65 1.109676
C67 H69 1.110067
C67 H70 1.108530
C67 H68 1.109548
C71 H72 1.096023
C71 C84 1.406300
C74 C79 1.538542
C74 C75 1.539202
C74 H83 1.106923
C75 H77 1.106113
C75 H78 1.109568
C75 H76 1.110138
C79 H82 1.108926
C79 H81 1.109542
C79 H80 1.107896
C84 C85 1.531723
C85 C91 1.533728
C85 H90 1.115626
C85 C86 1.537814
C86 H89 1.109274
C86 H88 1.103973
C86 H87 1.109358
C91 H94 1.108042
C91 H93 1.109730
C91 H92 1.107670
C95 C96 1.514240
C95 C100 1.418294
C96 H98 1.109729
C96 H97 1.109421
C96 H99 1.101580
C100 C105 1.409987
C100 C101 1.509185
C101 H103 1.112016
C101 H102 1.103781
C101 H104 1.107454
C105 C106 1.511044
C105 C110 1.421251
C106 H107 1.110803
C106 H109 1.109603
C106 H108 1.102822
C110 C111 1.501975
C111 H113 1.111724
C111 H112 1.106419
C111 H114 1.092315

Solvation input

CPCM Dielectric -0.01969806Eh

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 -2465.26876646 Eh
Nuclear Repulsion 8450.17616085 Eh
Electronic Energy -10915.44492731 Eh
One Electron Energy -20258.92529984 Eh
Two Electron Energy 9343.48037253 Eh
Potential Energy -4842.26828891 Eh
Kinetic Energy 2376.99952244 Eh
Virial Ratio 2.03713473
MP2 Energy -2469.4438676 Eh
Dispersion correction -0.113946102 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 93.12249 -91.42325 1.69924
y -72.37839 68.49282 -3.88557
z 45.80711 -44.11235 1.69476
μ [Debye] 11.60832

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2465.26876646 Eh
CPCM Dielectric -0.01969806 Eh
Nuclear Repulsion 8450.17616085 Eh
MP2 Energy -2469.4438676 Eh
Dispersion correction -0.113946102 Eh

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