GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-64-ts-t3ob-t4ob/3w-tbuxphos-64-ts-t3ob-t4ob-orcasp 3w-tbuxphos-64-ts-t3ob-t4ob-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3570
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C39H56BO4PPd
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 H3 1.940194
Pd1 C5 2.206167
Pd1 O22 2.017551
Pd1 O2 2.110745
Pd1 P28 2.343462
O2 H4 0.984713
O2 H3 1.289453
H3 C5 1.367864
C5 C7 1.432808
C5 C6 1.397498
C6 C10 1.422535
C6 H17 1.099861
C7 H15 1.101010
C7 C8 1.385098
C8 C9 1.427588
C8 H16 1.101918
C9 C14 1.424654
C9 C10 1.443983
C10 C11 1.426990
C11 C12 1.386647
C11 H20 1.101898
C12 H21 1.100573
C12 C13 1.422014
C13 C14 1.388027
C13 H18 1.100757
C14 H19 1.101368
O22 B23 1.353160
B23 O26 1.394291
B23 O24 1.395749
O24 H25 0.973860
O26 H27 0.973599
P28 C42 1.869890
P28 C29 1.932627
P28 C86 1.931539
C29 C34 1.543973
C29 C30 1.538376
C29 C38 1.536493
C30 H31 1.110870
C30 H33 1.107801
C30 H32 1.106543
C34 H37 1.105552
C34 H35 1.111150
C34 H36 1.107383
C38 H40 1.106666
C38 H39 1.111084
C38 H41 1.106302
C42 C43 1.427368
C42 C85 1.416255
C43 C44 1.503568
C43 C82 1.416061
C44 C45 1.428711
C44 C71 1.418156
C45 C46 1.529911
C45 C56 1.407366
C46 C51 1.540559
C46 H55 1.108431
C46 C47 1.538245
C47 H48 1.109664
C47 H50 1.107326
C47 H49 1.108725
C51 H52 1.106524
C51 H53 1.109468
C51 H54 1.109889
C56 C58 1.407762
C56 H57 1.101335
C58 C59 1.524879
C58 C69 1.402987
C59 H68 1.114078
C59 C60 1.542111
C59 C64 1.531810
C60 H62 1.108036
C60 H63 1.108794
C60 H61 1.109141
C64 H65 1.109937
C64 H67 1.108484
C64 H66 1.108137
C69 H70 1.098455
C69 C71 1.409578
C71 C72 1.523144
C72 H73 1.107592
C72 C74 1.540844
C72 C78 1.534346
C74 H75 1.107861
C74 H77 1.109544
C74 H76 1.110107
C78 H80 1.110547
C78 H79 1.108402
C78 H81 1.109171
C82 H99 1.100251
C82 C83 1.398421
C83 H100 1.100465
C83 C84 1.400152
C84 H101 1.100377
C84 C85 1.399593
C85 H102 1.094853
C86 C95 1.539666
C86 C91 1.539814
C86 C87 1.539222
C87 H90 1.111043
C87 H89 1.105750
C87 H88 1.104936
C91 H94 1.110795
C91 H92 1.107800
C91 H93 1.104086
C95 H96 1.108951
C95 H98 1.111226
C95 H97 1.105619

Solvation input

CPCM Dielectric -0.01673056Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
C 1.8500
B 1.9200
P 2.1200

Total SCF energy

Value Units
Total Energy -2308.60408252 Eh
Nuclear Repulsion 7262.52599745 Eh
Electronic Energy -9571.13007996 Eh
One Electron Energy -17677.06381726 Eh
Two Electron Energy 8105.93373730 Eh
Potential Energy -4529.61009412 Eh
Kinetic Energy 2221.00601160 Eh
Virial Ratio 2.03944072
MP2 Energy -2312.43850464 Eh
Dispersion correction -0.098854631 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 39.19928 -37.25507 1.94422
y 68.65756 -67.85316 0.80440
z -32.44410 32.14401 -0.30009
μ [Debye] 5.40221

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2308.60408252 Eh
CPCM Dielectric -0.01673056 Eh
Nuclear Repulsion 7262.52599745 Eh
MP2 Energy -2312.43850464 Eh
Dispersion correction -0.098854631 Eh

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