GENERAL INFO

Title: /3z-adjohnphos/3z-adjohnphos-25-ts-t5-t6/3z-adjohnphos-25-ts-t5-t6-orcasp 3z-adjohnphos-25-ts-t5-t6-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3236
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C42H52BO5PPd
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 2.119663
Pd1 C10 2.169217
Pd1 O27 1.996015
Pd1 P31 2.370283
O2 H3 0.979265
O2 B4 1.518970
B4 O6 1.437677
B4 O7 1.545549
B4 O5 1.432401
O5 H30 0.972220
O6 H29 0.972325
O7 H8 1.229920
O7 H9 0.981611
H8 C10 1.414310
C10 C11 1.403055
C10 C12 1.438723
C11 H22 1.102890
C11 C15 1.424966
C12 H20 1.101402
C12 C13 1.385175
C13 C14 1.429118
C13 H21 1.102078
C14 C19 1.424141
C14 C15 1.443772
C15 C16 1.426493
C16 H25 1.101470
C16 C17 1.387109
C17 H26 1.100648
C17 C18 1.421485
C18 H23 1.100780
C18 C19 1.388544
C19 H24 1.101489
O27 H28 0.977351
P31 C32 1.863407
P31 C78 1.935256
P31 C53 1.909509
C32 C51 1.416155
C32 C33 1.428951
C33 C34 1.492668
C33 C45 1.417534
C34 C43 1.414984
C34 C35 1.414894
C35 C36 1.403980
C35 H42 1.095545
C36 H37 1.099809
C36 C38 1.403944
C38 C40 1.405283
C38 H39 1.100888
C40 H41 1.100520
C40 C43 1.405912
C43 H44 1.100646
C45 H46 1.100221
C45 C47 1.397279
C47 C49 1.401168
C47 H48 1.100438
C49 C51 1.399129
C49 H50 1.100317
C51 H52 1.096588
C53 C72 1.551331
C53 C75 1.547647
C53 C54 1.552858
C54 H56 1.112261
C54 C57 1.541951
C54 H55 1.107919
C57 C59 1.540261
C57 C69 1.537918
C57 H58 1.111034
C59 C61 1.540001
C59 H68 1.111691
C59 H60 1.109628
C61 C72 1.541526
C61 C63 1.539225
C61 H62 1.110963
C63 H66 1.111970
C63 H67 1.111611
C63 C64 1.539808
C64 C69 1.538721
C64 H65 1.111361
C64 C75 1.546964
C69 H70 1.111656
C69 H71 1.111616
C72 H74 1.109289
C72 H73 1.109606
C75 H77 1.106782
C75 H76 1.108922
C78 C100 1.551557
C78 C79 1.548458
C78 C97 1.555594
C79 H81 1.109276
C79 C82 1.546900
C79 H80 1.107754
C82 C84 1.539149
C82 H83 1.111292
C82 C94 1.539267
C84 H93 1.111454
C84 H85 1.111648
C84 C86 1.538265
C86 C97 1.539872
C86 H87 1.110994
C86 C88 1.539410
C88 H91 1.110571
C88 H92 1.111777
C88 C89 1.540258
C89 H90 1.111276
C89 C100 1.542501
C89 C94 1.538693
C94 H96 1.111452
C94 H95 1.111981
C97 H99 1.109449
C97 H98 1.109296
C100 H102 1.105816
C100 H101 1.109097

Solvation input

CPCM Dielectric -0.01626814Eh

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 -2495.33962080 Eh
Nuclear Repulsion 8069.36550882 Eh
Electronic Energy -10564.70512962 Eh
One Electron Energy -19544.17000861 Eh
Two Electron Energy 8979.46487899 Eh
Potential Energy -4902.50525817 Eh
Kinetic Energy 2407.16563737 Eh
Virial Ratio 2.03662979
MP2 Energy -2499.44466617 Eh
Dispersion correction -0.104567348 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 72.16713 -70.40507 1.76206
y -52.51845 52.72978 0.21132
z 48.68706 -48.75717 -0.07010
μ [Debye] 4.51441

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2495.3396208 Eh
CPCM Dielectric -0.01626814 Eh
Nuclear Repulsion 8069.36550882 Eh
MP2 Energy -2499.44466617 Eh
Dispersion correction -0.104567348 Eh

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