GENERAL INFO

Title: /3z-adjohnphos/3z-adjohnphos-05-c2/3z-adjohnphos-05-c2-orcasp 3z-adjohnphos-05-c2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3276
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 2.131595
Pd1 C9 1.983322
Pd1 O7 2.170697
Pd1 P28 2.288706
O2 H3 0.976292
O2 B4 1.557872
B4 O5 1.428788
B4 O6 1.433524
B4 O7 1.543636
O5 H27 0.972295
O6 H26 0.971442
O7 H8 0.978849
C9 C10 1.392352
C9 C11 1.432864
C10 H21 1.100758
C10 C14 1.427822
C11 H19 1.100476
C11 C12 1.388321
C12 C13 1.425375
C12 H20 1.102086
C13 C14 1.442491
C13 C18 1.425234
C14 C15 1.426765
C15 H24 1.101802
C15 C16 1.387325
C16 H25 1.100827
C16 C17 1.421688
C17 H22 1.100552
C17 C18 1.387599
C18 H23 1.101602
P28 C29 1.867279
P28 C50 1.932946
P28 C75 1.916068
C29 C48 1.416231
C29 C30 1.427968
C30 C31 1.417797
C30 C37 1.490628
C31 H32 1.100158
C31 C33 1.396983
C33 H34 1.100439
C33 C35 1.400681
C35 H36 1.100255
C35 C48 1.398931
C37 C46 1.415750
C37 C38 1.412546
C38 C40 1.405213
C38 H39 1.097176
C40 H41 1.099915
C40 C42 1.401767
C42 H43 1.100230
C42 C44 1.404082
C44 H45 1.100354
C44 C46 1.404227
C46 H47 1.101098
C48 H49 1.095658
C50 C51 1.554696
C50 C69 1.547669
C50 C72 1.551372
C51 H52 1.109812
C51 H53 1.111540
C51 C54 1.539623
C54 C56 1.538020
C54 H55 1.110679
C54 C66 1.539313
C56 H65 1.111318
C56 H57 1.111902
C56 C58 1.538631
C58 H59 1.111286
C58 C60 1.539877
C58 C69 1.547493
C60 H63 1.111968
C60 H64 1.111402
C60 C61 1.539298
C61 C72 1.542039
C61 H62 1.110787
C61 C66 1.539586
C66 H67 1.110453
C66 H68 1.111591
C69 H71 1.108662
C69 H70 1.108888
C72 H73 1.108800
C72 H74 1.109144
C75 C94 1.548392
C75 C97 1.549538
C75 C76 1.548711
C76 C79 1.547062
C76 H78 1.107925
C76 H77 1.107009
C79 H80 1.111075
C79 C91 1.539017
C79 C81 1.539172
C81 H82 1.111751
C81 C83 1.538545
C81 H90 1.111262
C83 C85 1.539944
C83 H84 1.110565
C83 C94 1.541259
C85 H89 1.111184
C85 H88 1.110244
C85 C86 1.540528
C86 C97 1.541887
C86 H87 1.110911
C86 C91 1.538155
C91 H93 1.111263
C91 H92 1.111502
C94 H96 1.104838
C94 H95 1.109488
C97 H98 1.111749
C97 H99 1.104722

Solvation input

CPCM Dielectric -0.01786513Eh

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 -2419.14993101 Eh
Nuclear Repulsion 7788.06935600 Eh
Electronic Energy -10207.21928702 Eh
One Electron Energy -18875.82035675 Eh
Two Electron Energy 8668.60106973 Eh
Potential Energy -4750.35302324 Eh
Kinetic Energy 2331.20309222 Eh
Virial Ratio 2.03772594
MP2 Energy -2423.13216134 Eh
Dispersion correction -0.104178552 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.64022 -2.33508 0.30514
y -127.57762 125.30344 -2.27418
z 9.49619 -7.90781 1.58838
μ [Debye] 7.09338

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2419.14993101 Eh
CPCM Dielectric -0.01786513 Eh
Nuclear Repulsion 7788.069356 Eh
MP2 Energy -2423.13216134 Eh
Dispersion correction -0.104178552 Eh

Report data Creative Commons License
This HTML file Creative Commons License