GENERAL INFO

Title: /3q-adjohnphos/3q-adjohnphos-03-c1 3q-adjohnphos-03-c1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/746
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 C9 2.325520
Pd1 O4 2.112165
Pd1 O2 2.014779
Pd1 P28 2.278156
O2 H3 0.977916
O4 H6 0.980311
O4 B7 1.573712
O5 B7 1.446692
O5 H27 0.973069
B7 C9 1.657597
B7 O8 1.438100
O8 H26 0.971589
C9 C10 1.419588
C9 C11 1.442998
C10 H21 1.103580
C10 C14 1.444903
C11 H19 1.101056
C11 C12 1.376419
C12 C13 1.438608
C12 H20 1.102414
C13 C14 1.436724
C13 C18 1.420701
C14 C15 1.419858
C15 H24 1.101177
C15 C16 1.392772
C16 C17 1.416146
C16 H25 1.100577
C17 H22 1.100483
C17 C18 1.392704
C18 H23 1.101388
P28 C75 1.942345
P28 C50 1.910937
P28 C29 1.869691
C29 C30 1.434476
C29 C48 1.415089
C30 C31 1.415836
C30 C37 1.503808
C31 C33 1.399213
C31 H32 1.100292
C33 C35 1.399535
C33 H34 1.100435
C35 H36 1.100167
C35 C48 1.399697
C37 C38 1.411610
C37 C46 1.413855
C38 H39 1.100002
C38 C40 1.405041
C40 C42 1.402593
C40 H41 1.100807
C42 C44 1.404708
C42 H43 1.100973
C44 C46 1.402071
C44 H45 1.100661
C46 H47 1.101233
C48 H49 1.096123
C50 C69 1.550481
C50 C51 1.544772
C50 C72 1.545330
C51 H52 1.103819
C51 C54 1.541676
C51 H53 1.107588
C54 C66 1.536393
C54 H55 1.110919
C54 C56 1.538547
C56 H57 1.111692
C56 H65 1.111279
C56 C58 1.538971
C58 H59 1.111058
C58 C69 1.544162
C58 C60 1.540578
C60 H64 1.111119
C60 C61 1.539625
C60 H63 1.111955
C61 H62 1.110985
C61 C66 1.537579
C61 C72 1.544061
C66 H68 1.111716
C66 H67 1.105480
C69 H71 1.105212
C69 H70 1.108704
C72 H73 1.108166
C72 H74 1.107629
C75 C76 1.551566
C75 C94 1.557287
C75 C97 1.549546
C76 H78 1.109276
C76 H77 1.107918
C76 C79 1.542637
C79 C91 1.538394
C79 H80 1.110779
C79 C81 1.538889
C81 H90 1.111581
C81 H82 1.109683
C81 C83 1.537834
C83 C94 1.540209
C83 C85 1.537532
C83 H84 1.110486
C85 H89 1.111349
C85 H88 1.111893
C85 C86 1.538892
C86 C97 1.546228
C86 H87 1.111256
C86 C91 1.538701
C91 H92 1.112108
C91 H93 1.111298
C94 H96 1.107682
C94 H95 1.108937
C97 H98 1.109506
C97 H99 1.107163

Solvation input

CPCM Dielectric -0.01724258Eh

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 -2419.08015569 Eh
Nuclear Repulsion 7935.37163762 Eh
Electronic Energy -10354.45179331 Eh
One Electron Energy -19169.88632525 Eh
Two Electron Energy 8815.43453193 Eh
Potential Energy -4750.23242003 Eh
Kinetic Energy 2331.15226434 Eh
Virial Ratio 2.03771864
MP2 Energy -2423.06938428 Eh
Dispersion correction -0.105991045 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 71.48560 -68.39689 3.08872
y 56.65871 -55.66799 0.99072
z -118.34190 116.01087 -2.33104
μ [Debye] 10.15302

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2419.08015569 Eh
CPCM Dielectric -0.01724258 Eh
Nuclear Repulsion 7935.37163762 Eh
MP2 Energy -2423.06938428 Eh
Dispersion correction -0.105991045 Eh

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