GENERAL INFO

Title: /3q-adjohnphos/3q-adjohnphos-02-ts-rxt-c1 3q-adjohnphos-02-ts-rxt-c1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/747
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C42H50BO4PPd
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 2.121713
Pd1 O7 2.008280
Pd1 P28 2.256919
O2 H4 0.978755
O2 B5 1.564473
O3 H27 0.971684
O3 B5 1.442169
B5 O6 1.464018
B5 C9 1.642319
O6 H26 0.973799
O7 H8 0.980202
C9 C10 1.403839
C9 C11 1.434360
C10 H21 1.103012
C10 C14 1.429745
C11 H19 1.101188
C11 C12 1.383349
C12 C13 1.429537
C12 H20 1.102224
C13 C14 1.441746
C13 C18 1.424242
C14 C15 1.424594
C15 H24 1.101277
C15 C16 1.388423
C16 C17 1.420823
C16 H25 1.100757
C17 H22 1.100760
C17 C18 1.389284
C18 H23 1.101713
P28 C29 1.859198
P28 C75 1.904484
P28 C50 1.919493
C29 C30 1.424427
C29 C48 1.416584
C30 C42 1.416782
C30 C31 1.491677
C31 C32 1.415102
C31 C40 1.408553
C32 H39 1.100488
C32 C33 1.402436
C33 C35 1.406628
C33 H34 1.100562
C35 H36 1.100730
C35 C37 1.402217
C37 C40 1.405741
C37 H38 1.097564
C40 H41 1.097094
C42 H43 1.100296
C42 C44 1.397670
C44 C46 1.400643
C44 H45 1.100428
C46 C48 1.398954
C46 H47 1.100219
C48 H49 1.096166
C50 C72 1.552981
C50 C69 1.551918
C50 C51 1.548523
C51 H52 1.108864
C51 H53 1.108486
C51 C54 1.545635
C54 H55 1.111213
C54 C56 1.540134
C54 C66 1.538721
C56 C58 1.539800
C56 H65 1.111344
C56 H57 1.111834
C58 C60 1.539275
C58 H59 1.110877
C58 C69 1.542118
C60 H64 1.111571
C60 C61 1.538482
C60 H63 1.110286
C61 C72 1.540615
C61 H62 1.109980
C61 C66 1.537623
C66 H67 1.111567
C66 H68 1.111364
C69 H71 1.108571
C69 H70 1.108690
C72 H73 1.108144
C72 H74 1.107902
C75 C97 1.553400
C75 C94 1.547491
C75 C76 1.546572
C76 H78 1.108327
C76 H77 1.107118
C76 C79 1.544654
C79 C91 1.539139
C79 H80 1.111036
C79 C81 1.540255
C81 H82 1.111814
C81 C83 1.539189
C81 H90 1.111179
C83 H84 1.110359
C83 C94 1.542376
C83 C85 1.539626
C85 C86 1.538313
C85 H88 1.107157
C85 H89 1.111421
C86 C97 1.542561
C86 H87 1.110461
C86 C91 1.538318
C91 H93 1.111199
C91 H92 1.111522
C94 H96 1.107859
C94 H95 1.109024
C97 H98 1.111598
C97 H99 1.113306

Solvation input

CPCM Dielectric -0.01781982Eh

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 -2419.08495130 Eh
Nuclear Repulsion 7875.09476064 Eh
Electronic Energy -10294.17971194 Eh
One Electron Energy -19049.79145720 Eh
Two Electron Energy 8755.61174526 Eh
Potential Energy -4750.31664701 Eh
Kinetic Energy 2331.23169571 Eh
Virial Ratio 2.03768534
MP2 Energy -2423.06472149 Eh
Dispersion correction -0.105972162 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 58.13624 -55.95196 2.18428
y 23.89559 -22.00259 1.89300
z -118.94724 117.36068 -1.58657
μ [Debye] 8.38089

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2419.0849513 Eh
CPCM Dielectric -0.01781982 Eh
Nuclear Repulsion 7875.09476064 Eh
MP2 Energy -2423.06472149 Eh
Dispersion correction -0.105972162 Eh

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