GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-61-t3ob-2h2o/3w-tbuxphos-61-t3ob-2h2o-orcasp 3w-tbuxphos-61-t3ob-2h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3576
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C39H60BO6PPd
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 2.068666
Pd1 C12 2.021319
Pd1 O7 2.158703
Pd1 P34 2.500274
O2 B4 1.353636
H3 O5 1.022826
B4 O6 1.392764
B4 O31 1.392910
O5 H33 0.978549
O6 H30 0.975447
O7 H8 0.982717
O7 H10 1.020745
O9 H11 0.973453
O9 H29 1.024556
C12 C13 1.394491
C12 C14 1.430315
C13 C17 1.431234
C13 H24 1.100296
C14 C15 1.387748
C14 H22 1.098065
C15 C16 1.425613
C15 H23 1.102371
C16 C21 1.425018
C16 C17 1.440634
C17 C18 1.426194
C18 C19 1.387751
C18 H27 1.101721
C19 C20 1.421471
C19 H28 1.100804
C20 H25 1.100626
C20 C21 1.387976
C21 H26 1.101602
O31 H32 0.973349
P34 C92 1.934571
P34 C35 1.931950
P34 C48 1.876374
C35 C40 1.537172
C35 C36 1.537642
C35 C44 1.540678
C36 H39 1.110803
C36 H38 1.103791
C36 H37 1.108155
C40 H41 1.105647
C40 H43 1.106094
C40 H42 1.111241
C44 H47 1.107059
C44 H46 1.111079
C44 H45 1.107616
C48 C53 1.428257
C48 C49 1.416729
C49 C50 1.399457
C49 H107 1.094310
C50 C51 1.400077
C50 H106 1.100466
C51 H105 1.100520
C51 C52 1.397950
C52 C53 1.416064
C52 H108 1.099926
C53 C54 1.502915
C54 C81 1.422010
C54 C55 1.424531
C55 C66 1.403983
C55 C56 1.524845
C56 H65 1.108624
C56 C61 1.542428
C56 C57 1.531684
C57 H60 1.105280
C57 H59 1.109802
C57 H58 1.109038
C61 H64 1.109903
C61 H63 1.109605
C61 H62 1.107289
C66 C68 1.406384
C66 H67 1.100086
C68 C69 1.522596
C68 C79 1.405669
C69 H78 1.111650
C69 C70 1.540576
C69 C74 1.531239
C70 H72 1.108144
C70 H71 1.109379
C70 H73 1.110183
C74 H75 1.107986
C74 H77 1.107960
C74 H76 1.110489
C79 H80 1.099688
C79 C81 1.411906
C81 C82 1.529155
C82 C88 1.541912
C82 C84 1.537028
C82 H83 1.109014
C84 H85 1.105796
C84 H87 1.108842
C84 H86 1.109846
C88 H90 1.109892
C88 H89 1.106183
C88 H91 1.109630
C92 C101 1.539359
C92 C97 1.541933
C92 C93 1.536813
C93 H95 1.111556
C93 H94 1.106043
C93 H96 1.106211
C97 H98 1.105569
C97 H100 1.112008
C97 H99 1.105249
C101 H104 1.111381
C101 H102 1.107550
C101 H103 1.106053

Solvation input

CPCM Dielectric -0.01633886Eh

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 -2461.15737996 Eh
Nuclear Repulsion 7985.88352003 Eh
Electronic Energy -10447.04089999 Eh
One Electron Energy -19333.21163781 Eh
Two Electron Energy 8886.17073782 Eh
Potential Energy -4834.40121984 Eh
Kinetic Energy 2373.24383988 Eh
Virial Ratio 2.03704362
MP2 Energy -2465.23392203 Eh
Dispersion correction -0.104996606 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.59429 19.62766 -1.96663
y -85.59614 84.10879 -1.48734
z 15.65919 -16.32077 -0.66158
μ [Debye] 6.48906

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2461.15737996 Eh
CPCM Dielectric -0.01633886 Eh
Nuclear Repulsion 7985.88352003 Eh
MP2 Energy -2465.23392203 Eh
Dispersion correction -0.104996606 Eh

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