GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-27-ts-t2-xa/3y-me4tbuxphos-27-ts-t2-xa-orcasp 3y-me4tbuxphos-27-ts-t2-xa-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3352
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H64BO4PPd
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 2.011070
Pd1 O2 1.998057
Pd1 P28 2.468420
O2 H3 0.978793
O4 H5 0.973595
O4 B6 1.385043
B6 O7 1.378196
B6 O8 1.369585
O7 H26 0.973569
O8 H27 0.996581
C9 C11 1.428141
C9 C10 1.390458
C10 H21 1.097064
C10 C14 1.426557
C11 C12 1.389405
C11 H19 1.100544
C12 C13 1.424805
C12 H20 1.102130
C13 C18 1.425757
C13 C14 1.442712
C14 C15 1.427256
C15 C16 1.387080
C15 H24 1.102037
C16 H25 1.100865
C16 C17 1.422314
C17 H22 1.100681
C17 C18 1.387471
C18 H23 1.101636
P28 C42 1.958435
P28 C29 1.939547
P28 C55 1.902309
C29 C38 1.534511
C29 C30 1.537838
C29 C34 1.533624
C30 H33 1.106201
C30 H31 1.110900
C30 H32 1.105108
C34 H36 1.111355
C34 H37 1.106737
C34 H35 1.105466
C38 H41 1.105641
C38 H39 1.111428
C38 H40 1.110646
C42 C51 1.547210
C42 C43 1.535868
C42 C47 1.545624
C43 H45 1.105348
C43 H44 1.111030
C43 H46 1.108770
C47 H48 1.109737
C47 H49 1.106588
C47 H50 1.103096
C51 H52 1.105294
C51 H53 1.111196
C51 H54 1.105369
C55 C56 1.437715
C55 C110 1.424974
C56 C57 1.510849
C56 C95 1.425511
C57 C84 1.430932
C57 C58 1.429583
C58 C69 1.407925
C58 C59 1.531493
C59 C60 1.539359
C59 C65 1.541483
C59 H64 1.109647
C60 H62 1.109760
C60 H63 1.109002
C60 H61 1.104311
C65 H66 1.109777
C65 H68 1.109558
C65 H67 1.102752
C69 H70 1.101638
C69 C71 1.400887
C71 C82 1.404864
C71 C72 1.521358
C72 H81 1.112131
C72 C73 1.539288
C72 C77 1.535946
C73 H74 1.110245
C73 H75 1.109688
C73 H76 1.108664
C77 H78 1.109005
C77 H79 1.107055
C77 H80 1.110188
C82 C84 1.405197
C82 H83 1.099938
C84 C85 1.530068
C85 C90 1.535984
C85 H94 1.107150
C85 C86 1.541550
C86 H88 1.104116
C86 H89 1.109565
C86 H87 1.110056
C90 H93 1.109028
C90 H92 1.106891
C90 H91 1.109985
C95 C100 1.419151
C95 C96 1.513996
C96 H98 1.109229
C96 H97 1.101957
C96 H99 1.109455
C100 C105 1.410000
C100 C101 1.509847
C101 H103 1.108350
C101 H102 1.111413
C101 H104 1.102896
C105 C106 1.511481
C105 C110 1.421860
C106 H107 1.110791
C106 H109 1.102590
C106 H108 1.109439
C110 C111 1.500651
C111 H114 1.107667
C111 H112 1.092237
C111 H113 1.111724

Solvation input

CPCM Dielectric -0.01793722Eh

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 -2465.29242849 Eh
Nuclear Repulsion 8311.93136471 Eh
Electronic Energy -10777.22379320 Eh
One Electron Energy -19983.56241676 Eh
Two Electron Energy 9206.33862356 Eh
Potential Energy -4842.38562417 Eh
Kinetic Energy 2377.09319568 Eh
Virial Ratio 2.03710382
MP2 Energy -2469.46080748 Eh
Dispersion correction -0.110958720 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 70.92333 -68.48866 2.43467
y 81.31167 -81.21958 0.09210
z 31.81781 -30.20521 1.61261
μ [Debye] 7.42649

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2465.29242849 Eh
CPCM Dielectric -0.01793722 Eh
Nuclear Repulsion 8311.93136471 Eh
MP2 Energy -2469.46080748 Eh
Dispersion correction -0.110958720 Eh

Report data Creative Commons License
This HTML file Creative Commons License