GENERAL INFO

Title: /2k-pad3/2k-pad3-10-ts-c3-c4 2k-pad3-10-ts-c3-c4-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1563
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 P24 2.332078
Pd1 O2 2.016494
Pd1 O4 2.139076
Pd1 C7 2.306578
O2 H3 0.980745
O4 H6 1.312690
O4 H5 0.980199
H6 C7 1.322915
C7 C9 1.434396
C7 C8 1.398609
C8 C12 1.424688
C8 H19 1.103344
C9 H17 1.101700
C9 C10 1.385167
C10 H18 1.101853
C10 C11 1.428855
C11 C16 1.424856
C11 C12 1.444406
C12 C13 1.426208
C13 H22 1.101615
C13 C14 1.386865
C14 C15 1.421795
C14 H23 1.100502
C15 C16 1.388063
C15 H20 1.100648
C16 H21 1.101258
P24 C75 1.934333
P24 C25 1.948120
P24 C50 1.954521
C25 C34 1.551104
C25 C39 1.553400
C25 C26 1.550394
C26 H28 1.102375
C26 H27 1.099142
C26 C29 1.543107
C29 C30 1.537313
C29 C40 1.536236
C29 H41 1.110199
C30 H31 1.111710
C30 C32 1.538120
C30 H33 1.111508
C32 C34 1.544957
C32 H38 1.111174
C32 C37 1.539595
C34 H36 1.104294
C34 H35 1.107946
C37 H48 1.111930
C37 H49 1.111245
C37 C42 1.540026
C39 H45 1.111161
C39 H46 1.104600
C39 C42 1.542857
C40 H44 1.110082
C40 H43 1.111706
C40 C42 1.536396
C42 H47 1.111084
C50 C72 1.557306
C50 C51 1.556196
C50 C69 1.550522
C51 C54 1.543408
C51 H53 1.106586
C51 H52 1.106308
C54 H55 1.111136
C54 C56 1.537177
C54 C66 1.537578
C56 C59 1.537313
C56 H58 1.111897
C56 H57 1.111746
C59 H60 1.111440
C59 C69 1.545945
C59 C61 1.539628
C61 H65 1.111526
C61 C62 1.539375
C61 H64 1.112119
C62 C66 1.537559
C62 H63 1.111111
C62 C72 1.541878
C66 H67 1.109984
C66 H68 1.111891
C69 H70 1.109183
C69 H71 1.105612
C72 H73 1.107678
C72 H74 1.105681
C75 C94 1.555077
C75 C97 1.551104
C75 C76 1.550889
C76 H78 1.106823
C76 H77 1.105936
C76 C79 1.545336
C79 C81 1.539335
C79 C91 1.538946
C79 H80 1.111099
C81 H83 1.111305
C81 H82 1.111496
C81 C84 1.539806
C84 C94 1.540134
C84 H85 1.110629
C84 C86 1.537397
C86 H89 1.111417
C86 H90 1.111566
C86 C87 1.537102
C87 C97 1.543014
C87 H88 1.111418
C87 C91 1.539661
C91 H93 1.111298
C91 H92 1.111750
C94 H95 1.103186
C94 H96 1.110590
C97 H99 1.109546
C97 H98 1.106523

Solvation input

CPCM Dielectric -0.01241637Eh

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 -2170.97409159 Eh
Nuclear Repulsion 6834.24844745 Eh
Electronic Energy -9005.22253904 Eh
One Electron Energy -16630.58473420 Eh
Two Electron Energy 7625.36219516 Eh
Potential Energy -4254.80579904 Eh
Kinetic Energy 2083.83170744 Eh
Virial Ratio 2.04181834
MP2 Energy -2174.62795731 Eh
Dispersion correction -0.098247682 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -122.29680 121.15050 -1.14630
y -104.09466 101.62950 -2.46515
z 72.66970 -71.76754 0.90216
μ [Debye] 7.28076

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2170.97409159 Eh
CPCM Dielectric -0.01241637 Eh
Nuclear Repulsion 6834.24844745 Eh
MP2 Energy -2174.62795731 Eh
Dispersion correction -0.098247682 Eh

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