GENERAL INFO

Title: /3r-xphos/3r-xphos-09-c3/3r-xphos-09-c3-orcasp 3r-xphos-09-c3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3974
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H59O2PPd
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 C7 1.976398
Pd1 O4 2.058372
Pd1 P24 2.297067
Pd1 O2 2.258908
O2 H6 1.036009
O2 H3 0.985029
O4 H5 0.975950
C7 C9 1.430234
C7 C8 1.393867
C8 C12 1.428547
C8 H19 1.101280
C9 C10 1.387646
C9 H17 1.099128
C10 H18 1.102161
C10 C11 1.426007
C11 C12 1.442388
C11 C16 1.425018
C12 C13 1.426636
C13 C14 1.387775
C13 H22 1.101967
C14 H23 1.100873
C14 C15 1.421478
C15 H20 1.100613
C15 C16 1.388006
C16 H21 1.101679
P24 C25 1.876892
P24 C42 1.875127
P24 C59 1.870453
C25 C26 1.538995
C25 H38 1.113187
C25 C39 1.538863
C26 H37 1.113882
C26 C27 1.535274
C26 H36 1.110391
C27 C30 1.533230
C27 H28 1.110196
C27 H29 1.113748
C30 C33 1.533348
C30 H32 1.112945
C30 H31 1.110236
C33 H34 1.113920
C33 C39 1.534178
C33 H35 1.110318
C39 H41 1.109815
C39 H40 1.110728
C42 C43 1.535874
C42 C56 1.536193
C42 H55 1.110609
C43 H54 1.110657
C43 H53 1.110106
C43 C44 1.538889
C44 H46 1.113200
C44 H45 1.110470
C44 C47 1.534523
C47 C50 1.533592
C47 H48 1.110169
C47 H49 1.113858
C50 C56 1.534970
C50 H51 1.112139
C50 H52 1.110262
C56 H57 1.113548
C56 H58 1.106894
C59 C60 1.415828
C59 C68 1.422942
C60 C61 1.399720
C60 H67 1.097378
C61 H62 1.100427
C61 C63 1.401194
C63 C65 1.398746
C63 H64 1.100451
C65 H66 1.099960
C65 C68 1.414397
C68 C69 1.498511
C69 C96 1.423291
C69 C70 1.420493
C70 C71 1.525158
C70 C81 1.406611
C71 C72 1.542367
C71 H76 1.108794
C71 C77 1.531027
C72 H75 1.106759
C72 H74 1.109556
C72 H73 1.109737
C77 H80 1.104954
C77 H79 1.109591
C77 H78 1.108694
C81 H82 1.100469
C81 C83 1.403760
C83 C84 1.409066
C83 C86 1.520627
C84 C96 1.409720
C84 H85 1.101443
C86 H87 1.111858
C86 C88 1.537336
C86 C92 1.539531
C88 H91 1.110049
C88 H89 1.109224
C88 H90 1.108670
C92 H93 1.109524
C92 H95 1.109665
C92 H94 1.111114
C96 C97 1.529570
C97 H98 1.109452
C97 C103 1.537164
C97 C99 1.541345
C99 H100 1.109499
C99 H102 1.106834
C99 H101 1.109880
C103 H104 1.110038
C103 H105 1.106075
C103 H106 1.108879

Solvation input

CPCM Dielectric -0.01605123Eh

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 -2287.36633641 Eh
Nuclear Repulsion 7344.34373999 Eh
Electronic Energy -9631.71007640 Eh
One Electron Energy -17804.94299518 Eh
Two Electron Energy 8173.23291878 Eh
Potential Energy -4486.96779550 Eh
Kinetic Energy 2199.60145909 Eh
Virial Ratio 2.03990035
MP2 Energy -2291.2361124 Eh
Dispersion correction -0.100375469 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.29726 -23.60067 0.69659
y 42.17615 -40.21791 1.95824
z -86.69345 84.98887 -1.70458
μ [Debye] 6.83244

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2287.36633641 Eh
CPCM Dielectric -0.01605123 Eh
Nuclear Repulsion 7344.34373999 Eh
MP2 Energy -2291.2361124 Eh
Dispersion correction -0.100375469 Eh

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