GENERAL INFO

Title: /3q-adjohnphos/3q-adjohnphos-14-ts-t1-t2 3q-adjohnphos-14-ts-t1-t2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/734
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 O4 2.088913
Pd1 C9 2.180441
Pd1 O2 1.992140
Pd1 P28 2.351627
O2 H3 0.977878
O4 H6 0.984453
O4 B7 1.501482
O5 B7 1.419608
O5 H27 0.971419
B7 C9 1.919092
B7 O8 1.414253
O8 H26 0.972397
C9 C10 1.404733
C9 C11 1.438639
C10 H21 1.103466
C10 C14 1.423510
C11 C12 1.383467
C11 H19 1.098530
C12 H20 1.102119
C12 C13 1.428600
C13 C18 1.423928
C13 C14 1.444267
C14 C15 1.427183
C15 C16 1.386627
C15 H24 1.101512
C16 C17 1.421768
C16 H25 1.100515
C17 C18 1.388583
C17 H22 1.100774
C18 H23 1.101398
P28 C50 1.930997
P28 C29 1.861445
P28 C75 1.907612
C29 C30 1.426510
C29 C48 1.416150
C30 C42 1.417274
C30 C31 1.489856
C31 C32 1.411734
C31 C40 1.416018
C32 H39 1.096143
C32 C33 1.403504
C33 H34 1.099962
C33 C35 1.402819
C35 C37 1.403572
C35 H36 1.100321
C37 C40 1.404516
C37 H38 1.099773
C40 H41 1.101183
C42 C44 1.397269
C42 H43 1.100197
C44 C46 1.401092
C44 H45 1.100458
C46 C48 1.399094
C46 H47 1.100333
C48 H49 1.095678
C50 C69 1.552128
C50 C51 1.548162
C50 C72 1.554968
C51 H52 1.107974
C51 H53 1.108442
C51 C54 1.546845
C54 H55 1.111121
C54 C66 1.538780
C54 C56 1.539837
C56 H65 1.111316
C56 H57 1.111681
C56 C58 1.539216
C58 C69 1.542023
C58 H59 1.110582
C58 C60 1.539287
C60 H63 1.110984
C60 H64 1.111225
C60 C61 1.539827
C61 C72 1.540117
C61 H62 1.111411
C61 C66 1.538751
C66 H67 1.111497
C66 H68 1.111225
C69 H71 1.108591
C69 H70 1.108861
C72 H74 1.112239
C72 H73 1.108359
C75 C94 1.552729
C75 C97 1.547255
C75 C76 1.551033
C76 H78 1.109698
C76 C79 1.541535
C76 H77 1.109498
C79 C91 1.539049
C79 C81 1.539993
C79 H80 1.110989
C81 H90 1.111626
C81 C83 1.540143
C81 H82 1.109625
C83 H84 1.110954
C83 C85 1.538304
C83 C94 1.541638
C85 H89 1.111547
C85 C86 1.539187
C85 H88 1.111618
C86 C91 1.539591
C86 H87 1.111316
C86 C97 1.547005
C91 H93 1.111569
C91 H92 1.112008
C94 H96 1.112318
C94 H95 1.108416
C97 H99 1.108706
C97 H98 1.107877

Solvation input

CPCM Dielectric -0.01774038Eh

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 -2419.08759994 Eh
Nuclear Repulsion 7707.35138044 Eh
Electronic Energy -10126.43898038 Eh
One Electron Energy -18714.64605238 Eh
Two Electron Energy 8588.20707200 Eh
Potential Energy -4750.20691955 Eh
Kinetic Energy 2331.11931961 Eh
Virial Ratio 2.03773650
MP2 Energy -2423.06724294 Eh
Dispersion correction -0.102365596 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 87.25703 -85.38986 1.86717
y -13.19900 13.56127 0.36228
z 49.87771 -49.62542 0.25229
μ [Debye] 4.87682

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2419.08759994 Eh
CPCM Dielectric -0.01774038 Eh
Nuclear Repulsion 7707.35138044 Eh
MP2 Energy -2423.06724294 Eh
Dispersion correction -0.102365596 Eh

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