GENERAL INFO

Title: /3k-tbujohnphos/3k-tbujohnphos-44-ts-t3-p1 3k-tbujohnphos-44-ts-t3-p1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1016
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C50H64O2P2Pd
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 2.048124
Pd1 C6 2.004695
O2 H3 0.977832
O4 H5 0.977380
O4 H119 0.979763
C6 C8 1.428699
C6 C7 1.393567
C7 C11 1.426276
C7 H18 1.098913
C8 C9 1.387856
C8 H16 1.096493
C9 C10 1.423455
C9 H17 1.102290
C10 C11 1.441414
C10 C15 1.424903
C11 C12 1.427300
C12 C13 1.387409
C12 H21 1.102097
C13 C14 1.422301
C13 H22 1.100979
C14 C15 1.387730
C14 H19 1.100719
C15 H20 1.101700
P23 C34 1.938401
P23 C24 1.943140
P23 C44 1.895318
C24 C25 1.538281
C24 C33 1.537835
C24 C29 1.540393
C25 H27 1.109378
C25 H26 1.110495
C25 H28 1.110963
C29 H30 1.110662
C29 H32 1.103375
C29 H31 1.106750
C33 H108 1.101317
C33 H107 1.111601
C33 H109 1.098865
C34 C35 1.534283
C34 C39 1.542070
C34 C43 1.538989
C35 H37 1.106934
C35 H38 1.111325
C35 H36 1.106589
C39 H42 1.111362
C39 H41 1.107767
C39 H40 1.105876
C43 H112 1.107729
C43 H111 1.107413
C43 H110 1.111021
C44 C63 1.426357
C44 C45 1.425635
C45 C46 1.487839
C45 C57 1.419926
C46 C55 1.411506
C46 C47 1.410777
C47 C48 1.401693
C47 H54 1.100025
C48 C50 1.404218
C48 H49 1.100650
C50 H51 1.100395
C50 C52 1.404571
C52 C55 1.402848
C52 H53 1.100612
C55 H56 1.101122
C57 H58 1.100619
C57 C59 1.397365
C59 H60 1.100595
C59 C61 1.402806
C61 C63 1.400931
C61 H62 1.100050
C63 H64 1.102257
P65 C66 1.948509
P65 C76 1.932344
P65 C86 1.882865
C66 C72 1.540536
C66 C68 1.533790
C66 C67 1.536627
C67 H117 1.106436
C67 H116 1.111394
C67 H118 1.106775
C68 H70 1.107300
C68 H69 1.104787
C68 H71 1.112631
C72 H75 1.111403
C72 H74 1.106531
C72 H73 1.106812
C76 C77 1.541424
C76 C82 1.533983
C76 C78 1.538186
C77 H113 1.104669
C77 H114 1.110840
C77 H115 1.106935
C78 H79 1.110038
C78 H80 1.111247
C78 H81 1.102328
C82 H83 1.107449
C82 H85 1.111684
C82 H84 1.101581
C86 C105 1.420976
C86 C87 1.426908
C87 C99 1.416860
C87 C88 1.498404
C88 C89 1.410866
C88 C97 1.410907
C89 H96 1.100450
C89 C90 1.402906
C90 C92 1.403556
C90 H91 1.100741
C92 H93 1.100557
C92 C94 1.403540
C94 H95 1.100779
C94 C97 1.403251
C97 H98 1.098373
C99 C101 1.397781
C99 H100 1.100869
C101 C103 1.399377
C101 H102 1.100383
C103 H104 1.099786
C103 C105 1.398071
C105 H106 1.099064

Solvation input

CPCM Dielectric -0.02183970Eh

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 -2897.22128651 Eh
Nuclear Repulsion 9387.20220811 Eh
Electronic Energy -12284.42349462 Eh
One Electron Energy -22720.42499710 Eh
Two Electron Energy 10436.00150247 Eh
Potential Energy -5705.25285253 Eh
Kinetic Energy 2808.03156603 Eh
Virial Ratio 2.03176236
MP2 Energy -2901.669242 Eh
Dispersion correction -0.124373281 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.73145 -10.68609 -1.95464
y 50.95483 -49.67504 1.27979
z -50.66794 48.87131 -1.79663
μ [Debye] 7.49135

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2897.22128651 Eh
CPCM Dielectric -0.0218397 Eh
Nuclear Repulsion 9387.20220811 Eh
MP2 Energy -2901.669242 Eh
Dispersion correction -0.124373281 Eh

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