GENERAL INFO

Title: /3j-iprjohnphos/3j-iprjohnphos-44-ts-t3-p1/3j-iprjohnphos-44-ts-t3-p1-orcasp 3j-iprjohnphos-44-ts-t3-p1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4430
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C46H56O2P2Pd
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 2.031359
Pd1 P23 2.405702
Pd1 C6 2.009770
O2 H3 0.977336
O4 H5 0.981661
O4 H107 0.976794
C6 C7 1.392213
C6 C8 1.430106
C7 H18 1.099652
C7 C11 1.427529
C8 H16 1.100667
C8 C9 1.389304
C9 C10 1.426684
C9 H17 1.102594
C10 C15 1.425273
C10 C11 1.442923
C11 C12 1.426770
C12 H21 1.101764
C12 C13 1.387528
C13 H22 1.101008
C13 C14 1.422002
C14 H19 1.100782
C14 C15 1.387950
C15 H20 1.101872
P23 C24 1.887335
P23 C28 1.882301
P23 C32 1.877553
C24 C26 1.534192
C24 H27 1.111287
C24 C25 1.533702
C25 H100 1.109207
C25 H99 1.110038
C25 H98 1.108795
C26 H97 1.105205
C26 H96 1.106893
C26 H95 1.109112
C28 C29 1.530396
C28 C30 1.533467
C28 H31 1.109548
C29 H105 1.110362
C29 H104 1.109906
C29 H103 1.108867
C30 H101 1.106257
C30 H102 1.105840
C30 H106 1.110551
C32 C33 1.429584
C32 C51 1.416517
C33 C45 1.412975
C33 C34 1.497341
C34 C43 1.408899
C34 C35 1.409959
C35 C36 1.402677
C35 H42 1.100987
C36 C38 1.403906
C36 H37 1.100462
C38 C40 1.402814
C38 H39 1.100607
C40 C43 1.403708
C40 H41 1.100146
C43 H44 1.098683
C45 H46 1.100540
C45 C47 1.400172
C47 C48 1.400474
C47 H50 1.100408
C48 H49 1.100547
C48 C51 1.401408
C51 H52 1.097725
P53 C62 1.865039
P53 C58 1.902728
P53 C54 1.904303
C54 C56 1.534908
C54 H57 1.110012
C54 C55 1.533328
C55 H87 1.106984
C55 H86 1.104379
C55 H88 1.110582
C56 H84 1.103849
C56 H83 1.108683
C56 H85 1.109163
C58 C60 1.533717
C58 C59 1.537661
C58 H61 1.114389
C59 H94 1.105259
C59 H92 1.110538
C59 H93 1.104971
C60 H89 1.111306
C60 H91 1.106928
C60 H90 1.107440
C62 C81 1.416052
C62 C63 1.432475
C63 C75 1.413827
C63 C64 1.491006
C64 C65 1.408624
C64 C73 1.414203
C65 C66 1.402589
C65 H72 1.101550
C66 C67 1.403033
C66 H71 1.100503
C67 C69 1.405418
C67 H68 1.101043
C69 H70 1.100961
C69 C73 1.401744
C73 H74 1.101183
C75 C77 1.399342
C75 H76 1.100604
C77 H80 1.100331
C77 C78 1.400603
C78 H79 1.100818
C78 C81 1.400954
C81 H82 1.097609

Solvation input

CPCM Dielectric -0.02087314Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2740.57857844 Eh
Nuclear Repulsion 8431.19501201 Eh
Electronic Energy -11171.77359045 Eh
One Electron Energy -20601.82770071 Eh
Two Electron Energy 9430.05411026 Eh
Potential Energy -5392.67000296 Eh
Kinetic Energy 2652.09142451 Eh
Virial Ratio 2.03336505
MP2 Energy -2744.69057715 Eh
Dispersion correction -0.113702564 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 44.63200 -46.69742 -2.06543
y 49.58046 -47.53639 2.04407
z -12.06988 10.33854 -1.73133
μ [Debye] 8.59779

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2740.57857844 Eh
CPCM Dielectric -0.02087314 Eh
Nuclear Repulsion 8431.19501201 Eh
MP2 Energy -2744.69057715 Eh
Dispersion correction -0.113702564 Eh

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