GENERAL INFO

Title: /3l-tbumephos/3l-tbumephos-00-lpdoh2 3l-tbumephos-00-lpdoh2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/989
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C42H62O4P2Pd2
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 O9 2.119797
Pd1 O2 2.108679
Pd1 P11 2.275595
Pd1 O4 2.001092
Pd1 Pd6 2.833563
O2 H3 0.982441
O2 Pd6 2.120343
O4 H5 0.980925
Pd6 O9 2.108834
Pd6 O7 2.000931
Pd6 P12 2.276016
O7 H8 0.980936
O9 H10 0.982408
P11 C26 1.926712
P11 C52 1.934958
P11 C89 1.856312
P12 C13 1.927008
P12 C39 1.934917
P12 C65 1.856598
C13 C18 1.538777
C13 C14 1.538353
C13 C22 1.538872
C14 H17 1.107197
C14 H15 1.102561
C14 H16 1.110960
C18 H19 1.107267
C18 H20 1.107547
C18 H21 1.110812
C22 H24 1.105091
C22 H25 1.111082
C22 H23 1.108239
C26 C27 1.538726
C26 C35 1.538345
C26 C31 1.538688
C27 H30 1.110814
C27 H28 1.107502
C27 H29 1.107230
C31 H33 1.105066
C31 H34 1.111067
C31 H32 1.108198
C35 H37 1.110965
C35 H36 1.107235
C35 H38 1.102578
C39 C44 1.545094
C39 C40 1.541543
C39 C48 1.538498
C40 H43 1.106447
C40 H42 1.106820
C40 H41 1.111175
C44 H46 1.111233
C44 H47 1.106769
C44 H45 1.105830
C48 H51 1.110825
C48 H50 1.106515
C48 H49 1.106480
C52 C61 1.545026
C52 C57 1.541639
C52 C53 1.538583
C53 H55 1.106617
C53 H56 1.106487
C53 H54 1.110844
C57 H60 1.106837
C57 H58 1.111175
C57 H59 1.106444
C61 H64 1.105777
C61 H63 1.106680
C61 H62 1.111221
C65 C74 1.422994
C65 C66 1.415190
C66 C67 1.399490
C66 H73 1.096927
C67 C69 1.401591
C67 H68 1.100387
C69 C71 1.398955
C69 H70 1.100566
C71 H72 1.100670
C71 C74 1.414566
C74 C75 1.500379
C75 C76 1.423050
C75 C87 1.409766
C76 C77 1.501052
C76 C81 1.410899
C77 H79 1.117322
C77 H78 1.106872
C77 H80 1.107185
C81 H82 1.101537
C81 C83 1.401132
C83 H86 1.100187
C83 C84 1.404046
C84 C87 1.401514
C84 H85 1.100584
C87 H88 1.098241
C89 C98 1.423114
C89 C90 1.415201
C90 C91 1.399479
C90 H97 1.096933
C91 C93 1.401580
C91 H92 1.100372
C93 H94 1.100567
C93 C95 1.398954
C95 H96 1.100680
C95 C98 1.414555
C98 C99 1.500514
C99 C100 1.423069
C99 C111 1.409777
C100 C105 1.410911
C100 C101 1.501082
C101 H102 1.117403
C101 H103 1.107185
C101 H104 1.106888
C105 H106 1.101539
C105 C107 1.401142
C107 H110 1.100185
C107 C108 1.403992
C108 H109 1.100597
C108 C111 1.401520
C111 H112 1.098186

Solvation input

CPCM Dielectric -0.01807349Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2869.81750362 Eh
Nuclear Repulsion 9146.04625454 Eh
Electronic Energy -12015.86375816 Eh
One Electron Energy -22265.83368394 Eh
Two Electron Energy 10249.96992577 Eh
Potential Energy -5571.71788685 Eh
Kinetic Energy 2701.90038323 Eh
Virial Ratio 2.06214778
MP2 Energy -2874.24216556 Eh
Dispersion correction -0.121762058 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.13303 0.13272 -0.00031
y -33.61848 33.56188 -0.05661
z 0.84132 -0.83848 0.00284
μ [Debye] 0.14407

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.81750362 Eh
CPCM Dielectric -0.01807349 Eh
Nuclear Repulsion 9146.04625454 Eh
MP2 Energy -2874.24216556 Eh
Dispersion correction -0.121762058 Eh

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