GENERAL INFO

Title: /3r-xphos/3r-xphos-11-c4/3r-xphos-11-c4-orcasp 3r-xphos-11-c4-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3970
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 O4 2.036539
Pd1 C8 2.279779
Pd1 C7 2.278449
Pd1 O2 2.012788
Pd1 P24 2.317431
O2 H3 0.978643
O4 H5 0.978682
H6 C7 1.100450
C7 C8 1.416753
C7 C9 1.439432
C8 H19 1.100258
C8 C12 1.445639
C9 H17 1.097804
C9 C10 1.376440
C10 C11 1.438314
C10 H18 1.101815
C11 C12 1.436395
C11 C16 1.420790
C12 C13 1.418094
C13 C14 1.392738
C13 H22 1.101019
C14 H23 1.100460
C14 C15 1.416055
C15 H20 1.100619
C15 C16 1.391936
C16 H21 1.100997
P24 C42 1.878903
P24 C59 1.859817
P24 C25 1.885886
C25 H38 1.112759
C25 C26 1.542719
C25 C39 1.546358
C26 H37 1.110285
C26 C27 1.537344
C26 H36 1.106902
C27 H28 1.110550
C27 H29 1.113353
C27 C30 1.533147
C30 C33 1.533059
C30 H31 1.110399
C30 H32 1.113688
C33 H34 1.112773
C33 C39 1.533774
C33 H35 1.110494
C39 H41 1.109451
C39 H40 1.111476
C42 C56 1.542566
C42 C43 1.538132
C42 H55 1.112774
C43 C44 1.532937
C43 H54 1.109389
C43 H53 1.103934
C44 H46 1.112953
C44 C47 1.533183
C44 H45 1.109900
C47 H48 1.110334
C47 C50 1.533374
C47 H49 1.113554
C50 C56 1.536812
C50 H51 1.111162
C50 H52 1.110387
C56 H58 1.107890
C56 H57 1.109619
C59 C60 1.412070
C59 C68 1.426996
C60 C61 1.400412
C60 H67 1.095486
C61 H62 1.100437
C61 C63 1.399711
C63 H64 1.100404
C63 C65 1.399782
C65 C68 1.414349
C65 H66 1.100190
C68 C69 1.505217
C69 C70 1.419412
C69 C96 1.430687
C70 C71 1.527000
C70 C81 1.409687
C71 C77 1.537080
C71 C72 1.540431
C71 H76 1.109123
C72 H75 1.106830
C72 H74 1.109757
C72 H73 1.109787
C77 H78 1.108985
C77 H80 1.108880
C77 H79 1.107867
C81 H82 1.101798
C81 C83 1.402136
C83 C86 1.522225
C83 C84 1.405996
C84 C96 1.404678
C84 H85 1.099556
C86 C92 1.538892
C86 C88 1.537745
C86 H87 1.112489
C88 H89 1.109405
C88 H91 1.109611
C88 H90 1.108377
C92 H94 1.109888
C92 H93 1.108250
C92 H95 1.109501
C96 C97 1.528675
C97 C99 1.542555
C97 H98 1.109215
C97 C103 1.535574
C99 H102 1.109563
C99 H100 1.110191
C99 H101 1.105708
C103 H106 1.110233
C103 H104 1.110589
C103 H105 1.111734

Solvation input

CPCM Dielectric -0.01700220Eh

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 -2287.33226083 Eh
Nuclear Repulsion 7506.41295448 Eh
Electronic Energy -9793.74521530 Eh
One Electron Energy -18129.02386389 Eh
Two Electron Energy 8335.27864859 Eh
Potential Energy -4486.84411502 Eh
Kinetic Energy 2199.51185419 Eh
Virial Ratio 2.03992723
MP2 Energy -2291.20805776 Eh
Dispersion correction -0.102704059 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -69.52459 69.35859 -0.16600
y -32.70403 30.70233 -2.00169
z -117.93145 115.57479 -2.35666
μ [Debye] 7.87063

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2287.33226083 Eh
CPCM Dielectric -0.0170022 Eh
Nuclear Repulsion 7506.41295448 Eh
MP2 Energy -2291.20805776 Eh
Dispersion correction -0.102704059 Eh

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