GENERAL INFO

Title: /3k-tbujohnphos/3k-tbujohnphos-46-ub-ref 3k-tbujohnphos-46-ub-ref-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1014
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C40H58O4P2Pd2
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 2.094103
Pd1 P6 2.245492
Pd1 O29 2.094668
Pd1 O4 2.001039
O2 Pd28 2.085658
O2 H3 0.981637
O4 H5 0.981085
P6 C55 1.937321
P6 C68 1.924977
P6 C13 1.867958
H7 C8 1.100352
C8 C10 1.399275
C8 C11 1.400942
H9 C10 1.095893
C10 C13 1.415128
C11 H12 1.100483
C11 C14 1.397438
C13 C15 1.429106
C14 C15 1.416861
C14 H16 1.100333
C15 C17 1.491039
C17 C18 1.410438
C17 C24 1.417297
C18 H19 1.094489
C18 C20 1.404046
C20 H27 1.100194
C20 C25 1.401579
H21 C23 1.100427
H22 C24 1.101462
C23 C25 1.405312
C23 C24 1.404558
C25 H26 1.098860
Pd28 O31 1.999140
Pd28 P33 2.269560
Pd28 O29 2.112971
O29 H30 0.980687
O31 H32 0.981170
P33 C94 1.921695
P33 C81 1.937399
P33 C40 1.865603
H34 C35 1.100318
C35 C37 1.398955
C35 C38 1.399042
H36 C37 1.094183
C37 C40 1.414553
C38 C41 1.397619
C38 H39 1.100492
C40 C42 1.428792
C41 C42 1.417933
C41 H43 1.100176
C42 C44 1.498940
C44 C51 1.413643
C44 C45 1.410175
C45 H46 1.104051
C45 C47 1.403995
C47 H54 1.101743
C47 C52 1.403562
H48 C50 1.100870
H49 C51 1.101567
C50 C51 1.402744
C50 C52 1.404168
C52 H53 1.101323
C55 C58 1.544821
C55 C57 1.537626
C55 C56 1.537521
C56 H62 1.106396
C56 H63 1.111096
C56 H64 1.106003
C57 H65 1.110832
C57 H67 1.106663
C57 H66 1.106990
C58 H60 1.105625
C58 H61 1.111033
C58 H59 1.107826
C68 C69 1.537683
C68 C70 1.540978
C68 C71 1.539390
C69 H75 1.110987
C69 H76 1.106957
C69 H77 1.104788
C70 H79 1.108834
C70 H80 1.111033
C70 H78 1.107092
C71 H74 1.110842
C71 H73 1.109424
C71 H72 1.107777
C81 C83 1.539857
C81 C82 1.545187
C81 C84 1.542530
C82 H89 1.110981
C82 H88 1.104823
C82 H90 1.107874
C83 H92 1.110819
C83 H93 1.106834
C83 H91 1.106297
C84 H85 1.110909
C84 H86 1.105711
C84 H87 1.111212
C94 C97 1.535789
C94 C96 1.537068
C94 C95 1.539181
C95 H103 1.106838
C95 H102 1.111018
C95 H101 1.104423
C96 H105 1.111126
C96 H106 1.106921
C96 H104 1.105204
C97 H99 1.111005
C97 H100 1.106614
C97 H98 1.106006

Solvation input

CPCM Dielectric -0.02071415Eh

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 -2791.45847175 Eh
Nuclear Repulsion 8512.28696248 Eh
Electronic Energy -11303.74543424 Eh
One Electron Energy -20893.35368741 Eh
Two Electron Energy 9589.60825317 Eh
Potential Energy -5415.35651634 Eh
Kinetic Energy 2623.89804459 Eh
Virial Ratio 2.06385935
MP2 Energy -2795.7166039 Eh
Dispersion correction -0.114872530 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 39.69702 -39.53866 0.15836
y 49.41670 -48.14447 1.27223
z -152.59420 149.09823 -3.49598
μ [Debye] 9.46475

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2791.45847175 Eh
CPCM Dielectric -0.02071415 Eh
Nuclear Repulsion 8512.28696248 Eh
MP2 Energy -2795.7166039 Eh
Dispersion correction -0.114872530 Eh

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