GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-14-ts-t1-t2/3y-me4tbuxphos-14-ts-t1-t2-orcasp 3y-me4tbuxphos-14-ts-t1-t2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3378
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 2.143203
Pd1 O2 1.988773
Pd1 O4 2.129121
Pd1 P28 2.404115
O2 H3 0.977402
O4 B7 1.471185
O4 H6 0.988286
O5 B7 1.420955
O5 H27 0.973127
B7 O8 1.416947
O8 H26 0.973275
C9 C10 1.402104
C9 C11 1.437543
C10 C14 1.425479
C10 H21 1.101269
C11 H19 1.098009
C11 C12 1.382861
C12 H20 1.102194
C12 C13 1.429616
C13 C18 1.423558
C13 C14 1.444070
C14 C15 1.426524
C15 H24 1.101340
C15 C16 1.387316
C16 H25 1.100604
C16 C17 1.421126
C17 C18 1.389030
C17 H22 1.100833
C18 H23 1.101478
P28 C55 1.902485
P28 C42 1.935994
P28 C29 1.972801
C29 C34 1.544589
C29 C30 1.536667
C29 C38 1.548030
C30 H31 1.107742
C30 H32 1.111435
C30 H33 1.106228
C34 H37 1.105391
C34 H36 1.110280
C34 H35 1.103290
C38 H40 1.104541
C38 H41 1.106045
C38 H39 1.111700
C42 C51 1.539870
C42 C47 1.535795
C42 C43 1.541296
C43 H45 1.111173
C43 H46 1.108395
C43 H44 1.106989
C47 H49 1.111085
C47 H50 1.105891
C47 H48 1.104412
C51 H54 1.108617
C51 H52 1.111100
C51 H53 1.106198
C55 C110 1.425576
C55 C56 1.434336
C56 C95 1.426051
C56 C57 1.507914
C57 C58 1.429052
C57 C84 1.428499
C58 C74 1.533087
C58 C59 1.411194
C59 H73 1.100824
C59 C60 1.403808
C60 C71 1.406169
C60 C61 1.521595
C61 C62 1.538488
C61 H66 1.111962
C61 C67 1.536812
C62 H65 1.110006
C62 H64 1.108669
C62 H63 1.109536
C67 H68 1.109401
C67 H70 1.106674
C67 H69 1.110420
C71 H72 1.099403
C71 C84 1.407492
C74 C75 1.540733
C74 H83 1.107648
C74 C79 1.538229
C75 H76 1.109960
C75 H78 1.109515
C75 H77 1.104851
C79 H82 1.106859
C79 H80 1.109492
C79 H81 1.108807
C84 C85 1.528707
C85 C91 1.533546
C85 H90 1.105336
C85 C86 1.539929
C86 H89 1.109146
C86 H88 1.109809
C86 H87 1.104620
C91 H94 1.107973
C91 H92 1.104914
C91 H93 1.110862
C95 C96 1.515405
C95 C100 1.418724
C96 H98 1.108756
C96 H97 1.101593
C96 H99 1.109912
C100 C101 1.509352
C100 C105 1.410653
C101 H102 1.107634
C101 H103 1.103628
C101 H104 1.111971
C105 C110 1.420928
C105 C106 1.511258
C106 H109 1.110654
C106 H107 1.102805
C106 H108 1.109793
C110 C111 1.500824
C111 H114 1.112058
C111 H112 1.091818
C111 H113 1.106887

Solvation input

CPCM Dielectric -0.01582634Eh

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 -2465.27227195 Eh
Nuclear Repulsion 8387.60657682 Eh
Electronic Energy -10852.87884877 Eh
One Electron Energy -20134.97638548 Eh
Two Electron Energy 9282.09753671 Eh
Potential Energy -4842.22698626 Eh
Kinetic Energy 2376.95471431 Eh
Virial Ratio 2.03715576
MP2 Energy -2469.44500324 Eh
Dispersion correction -0.111878840 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 101.47542 -98.91383 2.56159
y 42.12461 -42.05234 0.07227
z 39.89864 -40.28285 -0.38422
μ [Debye] 6.58643

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2465.27227195 Eh
CPCM Dielectric -0.01582634 Eh
Nuclear Repulsion 8387.60657682 Eh
MP2 Energy -2469.44500324 Eh
Dispersion correction -0.111878840 Eh

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