GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cne05-ec2/3m-cyjohnphos-6cne05-ec2-orcasp 3m_cyjohnphos_6cne05_ec2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5476
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H51BNO4PPd
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 O25 2.176984
Pd1 O2 2.150160
Pd1 C83 1.986540
Pd1 P27 2.239303
O2 B4 1.531235
O2 H3 0.975281
B4 O25 1.532995
B4 O10 1.446575
B4 O20 1.435910
H5 C6 1.108998
C6 C12 1.528448
C6 H7 1.108679
C6 H8 1.106052
H9 C11 1.107731
O10 C12 1.434931
C11 C12 1.537440
C11 H15 1.107104
C11 H13 1.108322
C12 C18 1.584693
H14 C17 1.107681
H16 C17 1.107404
C17 H22 1.108378
C17 C18 1.538472
C18 O20 1.434409
C18 C21 1.527989
H19 C21 1.105746
C21 H23 1.108338
C21 H24 1.109032
O25 H26 0.977612
P27 C34 1.852758
P27 C75 1.863242
P27 C58 1.869247
H28 C29 1.099989
C29 C32 1.400929
C29 C31 1.400993
H30 C31 1.097533
C31 C34 1.412165
C32 C35 1.400913
C32 H33 1.100350
C34 C36 1.426015
C35 H37 1.100615
C35 C36 1.411410
C36 C38 1.493902
C38 C45 1.411369
C38 C39 1.411570
C39 C41 1.403070
C39 H40 1.100849
C41 C46 1.404885
C41 H48 1.100726
H42 C44 1.102439
H43 C45 1.101889
C44 C46 1.405107
C44 C45 1.405487
C46 H47 1.100735
H49 C52 1.109814
H50 C53 1.108457
H51 C53 1.111646
C52 C55 1.533860
C52 H54 1.113209
C52 C53 1.535268
C53 C58 1.540112
C55 C60 1.534153
C55 H57 1.110123
C55 H56 1.113712
C58 H59 1.111720
C58 C61 1.538549
C60 H64 1.110325
C60 H63 1.112581
C60 C61 1.536761
C61 H62 1.109966
C61 H65 1.108602
H66 C69 1.110040
H67 C70 1.108773
H68 C70 1.111292
C69 C72 1.534670
C69 H71 1.113494
C69 C70 1.536916
C70 C75 1.538213
C72 H73 1.113418
C72 H74 1.109939
C72 C77 1.534907
C75 C78 1.542366
C75 H76 1.114428
C77 H80 1.113379
C77 H81 1.109930
C77 C78 1.534173
C78 H79 1.109687
C78 H82 1.109083
C83 C84 1.394602
C83 C85 1.432577
C84 H95 1.101057
C84 C88 1.423726
C85 H93 1.100935
C85 C86 1.387748
C86 C87 1.426624
C86 H94 1.101732
C87 C88 1.442927
C87 C92 1.419456
C88 C89 1.427779
C89 H97 1.100950
C89 C90 1.382517
C90 C91 1.433145
C90 H98 1.099218
C91 C99 1.433125
C91 C92 1.398961
C92 H96 1.100244
C99 N100 1.174925

Solvation input

CPCM Dielectric -0.02141408Eh

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
N 1.8900

Total SCF energy

Value Units
Total Energy -2436.34750530 Eh
Nuclear Repulsion 7426.32956408 Eh
Electronic Energy -9862.67706938 Eh
One Electron Energy -18172.45745583 Eh
Two Electron Energy 8309.78038645 Eh
Potential Energy -4784.51522423 Eh
Kinetic Energy 2348.16771893 Eh
Virial Ratio 2.03755259
MP2 Energy -2440.34169582 Eh
Dispersion correction -0.095054279 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.90097 -2.77306 1.12790
y 72.87811 -69.03800 3.84011
z 1.52360 -0.84788 0.67573
μ [Debye] 10.31707

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2436.3475053 Eh
CPCM Dielectric -0.02141408 Eh
Nuclear Repulsion 7426.32956408 Eh
MP2 Energy -2440.34169582 Eh
Dispersion correction -0.095054279 Eh

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