GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cne08-ec3-bpinoh/3t-tbujohnphos-6cne08-ec3-bpinoh-orcasp 3t_tbujohnphos_6cne08_ec3_bpinoh
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5322
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C37H49BNO5PPd
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 O27 2.182633
Pd1 C35 1.975928
Pd1 P46 2.305924
Pd1 O25 2.218784
O2 H3 0.972878
O2 B4 1.486602
B4 O10 1.442417
B4 O20 1.495921
B4 O25 1.517700
H5 C6 1.107728
C6 H7 1.104682
C6 C12 1.537043
C6 H8 1.108498
H9 C11 1.108202
O10 C12 1.429013
C11 C12 1.529966
C11 H13 1.109163
C11 H15 1.105883
C12 C18 1.583839
H14 C17 1.108899
H16 C17 1.105449
C17 C18 1.528788
C17 H22 1.108831
C18 C21 1.538506
C18 O20 1.434111
H19 C21 1.108475
C21 H24 1.107454
C21 H23 1.107983
O25 H26 0.979825
O27 H29 1.013944
O27 H28 1.007105
H30 C32 1.100312
H31 C33 1.101600
C32 C33 1.386730
C32 C35 1.431435
C33 C36 1.426293
H34 C37 1.100185
C35 C38 1.391327
C36 C37 1.419145
C36 C39 1.442802
C37 C40 1.398930
C38 C39 1.425170
C38 H41 1.100108
C39 C42 1.427611
C40 C43 1.432748
C40 C94 1.433056
C42 C43 1.382528
C42 H44 1.101237
C43 H45 1.099192
P46 C73 1.866475
P46 C60 1.935211
P46 C47 1.945872
C47 C48 1.543544
C47 C52 1.538187
C47 C56 1.539555
C48 H51 1.107920
C48 H50 1.110963
C48 H49 1.109633
C52 H54 1.110604
C52 H55 1.106019
C52 H53 1.106435
C56 H58 1.105958
C56 H57 1.106936
C56 H59 1.110167
C60 C61 1.538335
C60 C69 1.539696
C60 C65 1.538490
C61 H62 1.103387
C61 H63 1.108746
C61 H64 1.110312
C65 H66 1.103459
C65 H67 1.110315
C65 H68 1.106902
C69 H70 1.103582
C69 H72 1.110570
C69 H71 1.105807
C73 C74 1.416281
C73 C82 1.427574
C74 H75 1.095572
C74 C76 1.398447
C76 C78 1.400887
C76 H77 1.100174
C78 H81 1.100357
C78 C79 1.396461
C79 H80 1.099955
C79 C82 1.418422
C82 C83 1.490388
C83 C84 1.416383
C83 C92 1.412282
C84 H91 1.101389
C84 C85 1.401998
C85 C87 1.402621
C85 H86 1.099311
C87 H88 1.099952
C87 C89 1.401259
C89 H90 1.100199
C89 C92 1.405351
C92 H93 1.096311
C94 N95 1.174990

Solvation input

CPCM Dielectric -0.02209036Eh

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 -2358.20699568 Eh
Nuclear Repulsion 6993.10435172 Eh
Electronic Energy -9351.31134740 Eh
One Electron Energy -17206.48863862 Eh
Two Electron Energy 7855.17729122 Eh
Potential Energy -4628.77262331 Eh
Kinetic Energy 2270.56562763 Eh
Virial Ratio 2.03859891
MP2 Energy -2362.04317059 Eh
Dispersion correction -0.093395001 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.21999 18.07262 -2.14737
y 28.78919 -25.22573 3.56345
z -38.00545 37.68953 -0.31592
μ [Debye] 10.60549

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2358.20699568 Eh
CPCM Dielectric -0.02209036 Eh
Nuclear Repulsion 6993.10435172 Eh
MP2 Energy -2362.04317059 Eh
Dispersion correction -0.093395001 Eh

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