GENERAL INFO

Title: /3p-sphos/3p-sphos-03-c1/3p-sphos-03-c1-orcasp 3p-sphos-03-c1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4094
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C36H46BO6PPd
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 P28 2.260982
Pd1 C9 2.314772
Pd1 O4 2.122856
Pd1 C10 2.298475
Pd1 O2 1.996061
O2 H3 0.976380
O4 H6 0.979085
O4 B7 1.580849
O5 H27 0.973011
O5 B7 1.445484
B7 C9 1.653711
B7 O8 1.438936
O8 H26 0.971445
C9 C10 1.421327
C9 C11 1.441446
C10 C14 1.446596
C10 H21 1.102695
C11 C12 1.377259
C11 H19 1.100793
C12 H20 1.102791
C12 C13 1.439358
C13 C18 1.421086
C13 C14 1.435706
C14 C15 1.417682
C15 C16 1.391778
C15 H24 1.100392
C16 C17 1.415599
C16 H25 1.100255
C17 H22 1.100824
C17 C18 1.391958
C18 H23 1.101673
P28 C46 1.874736
P28 C63 1.853466
P28 C29 1.870743
C29 C30 1.545357
C29 C43 1.540183
C29 H42 1.113812
C30 C31 1.535330
C30 H41 1.109141
C30 H40 1.109429
C31 H32 1.109717
C31 C34 1.533580
C31 H33 1.112044
C34 H36 1.113601
C34 H35 1.110366
C34 C37 1.533693
C37 C43 1.535755
C37 H39 1.110451
C37 H38 1.113758
C43 H45 1.108477
C43 H44 1.110668
C46 C47 1.539391
C46 H59 1.112793
C46 C60 1.540454
C47 H58 1.108628
C47 H57 1.106585
C47 C48 1.536836
C48 H49 1.110813
C48 C51 1.533866
C48 H50 1.112595
C51 C54 1.533736
C51 H52 1.110498
C51 H53 1.113672
C54 H55 1.113368
C54 H56 1.109969
C54 C60 1.534776
C60 H61 1.110969
C60 H62 1.108186
C63 C64 1.412291
C63 C72 1.427212
C64 C65 1.399581
C64 H71 1.096613
C65 C67 1.399912
C65 H66 1.099424
C67 C69 1.398795
C67 H68 1.100506
C69 H70 1.099902
C69 C72 1.410514
C72 C73 1.493781
C73 C74 1.418771
C73 C83 1.420807
C74 C77 1.414325
C74 O75 1.356765
O75 C76 1.425912
C76 H90 1.110207
C76 H89 1.104725
C76 H91 1.111735
C77 C79 1.399001
C77 H78 1.095791
C79 H82 1.100416
C79 C80 1.401307
C80 C83 1.409148
C80 H81 1.096901
C83 O84 1.364864
O84 C85 1.415813
C85 H88 1.111922
C85 H86 1.105670
C85 H87 1.112479

Solvation input

CPCM Dielectric -0.02015006Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
B 1.9200
C 1.8500
P 2.1200

Total SCF energy

Value Units
Total Energy -2338.85094698 Eh
Nuclear Repulsion 7065.18820095 Eh
Electronic Energy -9404.03914793 Eh
One Electron Energy -17329.87729591 Eh
Two Electron Energy 7925.83814798 Eh
Potential Energy -4590.30851483 Eh
Kinetic Energy 2251.45756785 Eh
Virial Ratio 2.03881636
MP2 Energy -2342.61524889 Eh
Dispersion correction -0.092765133 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 100.86127 -97.46102 3.40026
y 50.87456 -50.77531 0.09924
z -95.72010 93.19937 -2.52073
μ [Debye] 10.76165

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2338.85094698 Eh
CPCM Dielectric -0.02015006 Eh
Nuclear Repulsion 7065.18820095 Eh
MP2 Energy -2342.61524889 Eh
Dispersion correction -0.092765133 Eh

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