GENERAL INFO

Title: /2g-pcy3/2g-pcy3-50-cl-ref 2g-pcy3-50-cl-ref-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1804
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C36H68O2P2Pd
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 2.044575
Pd1 P7 2.299033
Pd1 O4 2.044455
Pd1 P6 2.300987
O2 H3 0.979313
O4 H5 0.979374
P6 C16 1.865089
P6 C42 1.879950
P6 C24 1.883787
P7 C93 1.865531
P7 C59 1.879835
P7 C76 1.882847
C8 C19 1.534576
C8 H22 1.110548
C8 H23 1.112344
C8 C9 1.534558
C9 H12 1.114197
C9 C10 1.534354
C9 H11 1.110490
C10 H14 1.112968
C10 C13 1.537310
C10 H15 1.110737
C13 H18 1.112816
C13 C16 1.535844
C13 H17 1.110299
C16 C19 1.541689
C16 H56 1.113239
C19 H21 1.111071
C19 H20 1.109053
C24 H58 1.111576
C24 C35 1.539084
C24 C25 1.541036
C25 H27 1.108393
C25 C26 1.537499
C25 H28 1.110283
C26 H30 1.113675
C26 C29 1.533066
C26 H31 1.110221
C29 H33 1.110218
C29 H34 1.113482
C29 C32 1.532911
C32 H37 1.110272
C32 H36 1.113562
C32 C35 1.533987
C35 H38 1.108484
C35 H39 1.110750
C40 C41 1.534238
C40 H55 1.114423
C40 H54 1.110248
C40 C49 1.532322
C41 H44 1.109967
C41 H43 1.109116
C41 C42 1.539254
C42 H57 1.112859
C42 C45 1.541355
C45 C46 1.533806
C45 H48 1.113368
C45 H47 1.110665
C46 H51 1.110494
C46 H50 1.113854
C46 C49 1.531953
C49 H52 1.110348
C49 H53 1.113151
C59 C60 1.539032
C59 C72 1.541332
C59 H75 1.113044
C60 H62 1.109084
C60 C63 1.534284
C60 H61 1.109820
C63 H71 1.114388
C63 H64 1.110236
C63 C65 1.532379
C65 C68 1.531922
C65 H66 1.113169
C65 H67 1.110336
C68 C72 1.533806
C68 H69 1.110494
C68 H70 1.113849
C72 H73 1.113180
C72 H74 1.110565
C76 H89 1.111506
C76 C90 1.540926
C76 C77 1.538926
C77 C79 1.533986
C77 H88 1.110805
C77 H78 1.108550
C79 C82 1.532958
C79 H81 1.110276
C79 H80 1.113570
C82 H84 1.113472
C82 H83 1.110225
C82 C85 1.533095
C85 H86 1.113682
C85 C90 1.537604
C85 H87 1.110228
C90 H92 1.110219
C90 H91 1.108350
C93 H109 1.113153
C93 C94 1.541877
C93 C106 1.535844
C94 H96 1.109025
C94 C97 1.534616
C94 H95 1.111059
C97 C99 1.534492
C97 H98 1.110522
C97 H105 1.112358
C99 C101 1.534258
C99 H100 1.114197
C99 H104 1.110478
C101 H102 1.110732
C101 C106 1.537191
C101 H103 1.112956
C106 H107 1.112733
C106 H108 1.110258

Solvation input

CPCM Dielectric -0.01215502Eh

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 -2367.84965049 Eh
Nuclear Repulsion 6773.07750836 Eh
Electronic Energy -9140.92715885 Eh
One Electron Energy -16786.06691749 Eh
Two Electron Energy 7645.13975864 Eh
Potential Energy -4648.60521775 Eh
Kinetic Energy 2280.75556726 Eh
Virial Ratio 2.03818650
MP2 Energy -2371.39928284 Eh
Dispersion correction -0.095554861 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.13500 22.49300 -0.64200
y 110.15627 -107.02504 3.13123
z -24.13976 23.44351 -0.69624
μ [Debye] 8.31504

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2367.84965049 Eh
CPCM Dielectric -0.01215502 Eh
Nuclear Repulsion 6773.07750836 Eh
MP2 Energy -2371.39928284 Eh
Dispersion correction -0.095554861 Eh

Report data Creative Commons License
This HTML file Creative Commons License