GENERAL INFO

Title: /3i-pad3/3i-pad3-11-c4/3i-pad3-11-c4-orcasp 3i-pad3-11-c4-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4536
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C40H55O2PPd
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 2.021144
Pd1 P24 2.264222
Pd1 O2 1.956714
O2 H3 0.989607
O4 H5 0.978208
H6 C7 1.104076
C7 C9 1.422071
C7 C8 1.388806
C8 C12 1.426549
C8 H19 1.101843
C9 H17 1.101052
C9 C10 1.388182
C10 C11 1.426464
C10 H18 1.101649
C11 C12 1.444657
C11 C16 1.426748
C12 C13 1.427203
C13 H22 1.100585
C13 C14 1.387107
C14 H23 1.100895
C14 C15 1.422188
C15 C16 1.387354
C15 H20 1.100679
C16 H21 1.101607
P24 C25 1.916095
P24 C50 1.909676
P24 C75 1.921012
C25 C39 1.553534
C25 C34 1.557507
C25 C26 1.546970
C26 H27 1.109247
C26 H28 1.108499
C26 C29 1.544799
C29 C40 1.539511
C29 C30 1.540466
C29 H41 1.110997
C30 H33 1.111313
C30 C32 1.540859
C30 H31 1.111584
C32 C37 1.536566
C32 H38 1.110589
C32 C34 1.541965
C34 H36 1.109704
C34 H35 1.102459
C37 H48 1.110783
C37 H49 1.111462
C37 C42 1.536851
C39 H45 1.106912
C39 C42 1.542012
C39 H46 1.111619
C40 H43 1.111124
C40 H44 1.111902
C40 C42 1.539866
C42 H47 1.111010
C50 C69 1.552119
C50 C51 1.548501
C50 C72 1.555193
C51 H52 1.109257
C51 H53 1.107651
C51 C54 1.544595
C54 H55 1.111091
C54 C56 1.539710
C54 C66 1.541231
C56 H57 1.111236
C56 H58 1.111808
C56 C59 1.539667
C59 C61 1.537499
C59 H60 1.110841
C59 C69 1.544039
C61 H65 1.111491
C61 H64 1.110193
C61 C62 1.536804
C62 C66 1.540209
C62 H63 1.111688
C62 C72 1.540471
C66 H68 1.111286
C66 H67 1.112073
C69 H71 1.109242
C69 H70 1.107437
C72 H74 1.110097
C72 H73 1.102686
C75 C97 1.560834
C75 C94 1.552271
C75 C76 1.543508
C76 H78 1.107496
C76 H77 1.110150
C76 C79 1.544592
C79 C91 1.542434
C79 H80 1.110906
C79 C81 1.539651
C81 H82 1.111191
C81 C84 1.538199
C81 H83 1.111547
C84 C86 1.536623
C84 C94 1.541957
C84 H85 1.110430
C86 H90 1.111089
C86 C87 1.535226
C86 H89 1.108013
C87 H88 1.110348
C87 C91 1.543275
C87 C97 1.543726
C91 H92 1.111818
C91 H93 1.110921
C94 H96 1.106886
C94 H95 1.106458
C97 H99 1.141282
C97 H98 1.102424

Solvation input

CPCM Dielectric -0.01606018Eh

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 -2171.02038842 Eh
Nuclear Repulsion 6790.32658656 Eh
Electronic Energy -8961.34697498 Eh
One Electron Energy -16541.74857486 Eh
Two Electron Energy 7580.40159988 Eh
Potential Energy -4254.87353754 Eh
Kinetic Energy 2083.85314912 Eh
Virial Ratio 2.04182984
MP2 Energy -2174.66365911 Eh
Dispersion correction -0.097325957 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.29304 10.18652 -1.10652
y -89.50764 89.20631 -0.30133
z -134.77855 131.00383 -3.77472
μ [Debye] 10.02761

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2171.02038842 Eh
CPCM Dielectric -0.01606018 Eh
Nuclear Repulsion 6790.32658656 Eh
MP2 Energy -2174.66365911 Eh
Dispersion correction -0.097325957 Eh

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