GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-64-t3ob-1h2o 3p-me4tbuxphos-64-t3ob-1h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/757
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C33H58BO5PPd
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 2.032670
Pd1 O10 2.209331
Pd1 O4 2.051708
Pd1 P13 2.278253
O2 H3 0.981165
O4 B5 1.339228
B5 O6 1.392412
B5 O8 1.419957
O6 H7 0.973476
O8 H9 0.974308
O10 H12 1.006408
O10 H11 0.998048
P13 C27 1.903811
P13 C14 1.933933
P13 C87 1.969164
C14 C19 1.536582
C14 C15 1.540038
C14 C23 1.540249
C15 H17 1.108360
C15 H16 1.111201
C15 H18 1.105297
C19 H20 1.105283
C19 H22 1.110938
C19 H21 1.103610
C23 H25 1.104290
C23 H24 1.110840
C23 H26 1.106235
C27 C28 1.436931
C27 C82 1.425501
C28 C29 1.424569
C28 C44 1.506777
C29 C30 1.514963
C29 C34 1.419038
C30 H32 1.109946
C30 H33 1.108699
C30 H31 1.101728
C34 C35 1.509301
C34 C39 1.410356
C35 H38 1.107532
C35 H37 1.111951
C35 H36 1.103706
C39 C40 1.511269
C39 C82 1.421672
C40 H41 1.102737
C40 H43 1.109968
C40 H42 1.110486
C44 C45 1.427106
C44 C71 1.430082
C45 C46 1.530721
C45 C56 1.406866
C46 C47 1.539532
C46 H55 1.106072
C46 C51 1.534745
C47 H49 1.109696
C47 H48 1.109408
C47 H50 1.104644
C51 H53 1.108097
C51 H52 1.105514
C51 H54 1.110447
C56 H57 1.098924
C56 C58 1.402930
C58 C69 1.403589
C58 C59 1.520878
C59 C61 1.535112
C59 C65 1.540855
C59 H60 1.112236
C61 H64 1.108587
C61 H63 1.109862
C61 H62 1.109121
C65 H66 1.109843
C65 H67 1.108092
C65 H68 1.110531
C69 H70 1.099868
C69 C71 1.409115
C71 C72 1.532816
C72 C73 1.539896
C72 C78 1.538541
C72 H77 1.107619
C73 H74 1.105201
C73 H76 1.109667
C73 H75 1.110103
C78 H79 1.109706
C78 H81 1.108855
C78 H80 1.107904
C82 C83 1.502453
C83 H85 1.106796
C83 H84 1.111753
C83 H86 1.092544
C87 C88 1.543428
C87 C96 1.537061
C87 C92 1.548692
C88 H90 1.103942
C88 H91 1.110206
C88 H89 1.105770
C92 H95 1.111248
C92 H94 1.103295
C92 H93 1.106757
C96 H99 1.110998
C96 H98 1.106627
C96 H97 1.106792

Solvation input

CPCM Dielectric -0.01229160Eh

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
P 2.1200
C 1.8500

Total SCF energy

Value Units
Total Energy -2156.91494062 Eh
Nuclear Repulsion 6533.92376107 Eh
Electronic Energy -8690.83870169 Eh
One Electron Energy -16021.46106115 Eh
Two Electron Energy 7330.62235945 Eh
Potential Energy -4226.98058432 Eh
Kinetic Energy 2070.06564370 Eh
Virial Ratio 2.04195485
MP2 Energy -2160.48602202 Eh
Dispersion correction -0.093512575 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 124.78016 -122.26916 2.51100
y 73.92137 -74.10316 -0.18178
z 6.79650 -6.80288 -0.00638
μ [Debye] 6.39919

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2156.91494062 Eh
CPCM Dielectric -0.0122916 Eh
Nuclear Repulsion 6533.92376107 Eh
MP2 Energy -2160.48602202 Eh
Dispersion correction -0.093512575 Eh

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