GENERAL INFO

Title: /3d-pcpt3/3d-pcpt3-00-lpdoh2/3d-pcpt3-00-lpdoh2-orcasp 3d-pcpt3-00-lpdoh2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4964
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C30H58O4P2Pd2
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 O4 1.990857
Pd1 P6 2.228329
Pd1 O2 2.122537
Pd1 O10 2.130975
Pd1 Pd7 2.851180
O2 H3 0.978070
O2 Pd7 2.130854
O4 H5 0.979499
P6 C12 1.853093
P6 C40 1.857185
P6 C26 1.859316
Pd7 P68 2.228474
Pd7 O8 1.990904
Pd7 O10 2.122120
O8 H9 0.979480
O10 H11 0.978059
C12 H13 1.106562
C12 C14 1.559323
C12 C23 1.557545
C14 H16 1.109906
C14 C17 1.538785
C14 H15 1.109745
C17 H19 1.108831
C17 C20 1.534835
C17 H18 1.112264
C20 H21 1.108893
C20 C23 1.538073
C20 H22 1.112012
C23 H24 1.107287
C23 H25 1.104708
C26 H27 1.113039
C26 C37 1.559947
C26 C28 1.544736
C28 H30 1.108419
C28 H29 1.109323
C28 C31 1.534569
C31 H32 1.109051
C31 H33 1.112457
C31 C34 1.538911
C34 H35 1.109666
C34 C37 1.552162
C34 H36 1.108262
C37 H38 1.110827
C37 H39 1.107834
C40 H41 1.110411
C40 C51 1.563216
C40 C42 1.557714
C42 H43 1.112270
C42 H44 1.107804
C42 C45 1.535659
C45 C48 1.532831
C45 H47 1.112317
C45 H46 1.108717
C48 H49 1.112494
C48 H50 1.108645
C48 C51 1.538745
C51 H53 1.109440
C51 H52 1.106754
C54 C65 1.563079
C54 H64 1.110417
C54 P68 1.857292
C54 C55 1.557886
C55 C56 1.535876
C55 H63 1.107784
C55 H62 1.112102
C56 C57 1.532874
C56 H61 1.112317
C56 H60 1.108713
C57 H59 1.108654
C57 H58 1.112535
C57 C65 1.538451
C65 H66 1.106749
C65 H67 1.109483
P68 C83 1.853243
P68 C69 1.859516
C69 H79 1.113030
C69 C80 1.559748
C69 C70 1.544566
C70 C71 1.534519
C70 H77 1.109243
C70 H78 1.108382
C71 H75 1.109027
C71 H76 1.112423
C71 C72 1.539259
C72 H73 1.109540
C72 H74 1.108246
C72 C80 1.552405
C80 H82 1.107763
C80 H81 1.110785
C83 C94 1.557087
C83 C84 1.559476
C83 H93 1.106584
C84 C85 1.539007
C84 H92 1.109880
C84 H91 1.109753
C85 H90 1.108817
C85 C86 1.534861
C85 H89 1.112240
C86 H87 1.108897
C86 C94 1.537773
C86 H88 1.112040
C94 H96 1.104653
C94 H95 1.107184

Solvation input

CPCM Dielectric -0.01098943Eh

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 -2411.58268473 Eh
Nuclear Repulsion 6434.96063795 Eh
Electronic Energy -8846.54332268 Eh
One Electron Energy -16235.03206341 Eh
Two Electron Energy 7388.48874073 Eh
Potential Energy -4657.31377901 Eh
Kinetic Energy 2245.73109428 Eh
Virial Ratio 2.07385194
MP2 Energy -2415.17247658 Eh
Dispersion correction -0.089457758 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.43900 -0.44769 -0.00869
y 6.69446 -6.68988 0.00459
z -142.96729 142.88466 -0.08263
μ [Debye] 0.21151

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2411.58268473 Eh
CPCM Dielectric -0.01098943 Eh
Nuclear Repulsion 6434.96063795 Eh
MP2 Energy -2415.17247658 Eh
Dispersion correction -0.089457758 Eh

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