GENERAL INFO

Title: /3i-xphos/3i-xphos-20-ts-t3-t4 3i-xphos-20-ts-t3-t4-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1115
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H59O2PPd
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 O2 2.001336
Pd1 H5 1.928877
Pd1 O4 2.114847
Pd1 C7 2.201178
Pd1 P24 2.298176
O2 H3 0.977908
O4 H5 1.317726
O4 H6 0.984317
H5 C7 1.357892
C7 C9 1.434067
C7 C8 1.399664
C8 C12 1.424733
C8 H19 1.103109
C9 C10 1.385341
C9 H17 1.100037
C10 C11 1.428270
C10 H18 1.101942
C11 C16 1.424874
C11 C12 1.444508
C12 C13 1.426647
C13 C14 1.386635
C13 H22 1.101362
C14 H23 1.100561
C14 C15 1.421754
C15 H20 1.100737
C15 C16 1.387834
C16 H21 1.101373
P24 C42 1.870929
P24 C59 1.858971
P24 C25 1.876711
C25 C39 1.539967
C25 C26 1.535893
C25 H38 1.112708
C26 H37 1.113565
C26 C27 1.538003
C26 H36 1.108292
C27 H28 1.110492
C27 C30 1.533390
C27 H29 1.113301
C30 H32 1.113745
C30 C33 1.533659
C30 H31 1.110422
C33 H35 1.110196
C33 C39 1.534275
C33 H34 1.112532
C39 H40 1.111249
C39 H41 1.108320
C42 H55 1.115570
C42 C43 1.545776
C42 C56 1.543306
C43 H53 1.108353
C43 C44 1.534083
C43 H54 1.111053
C44 H45 1.110457
C44 H46 1.114837
C44 C47 1.532828
C47 H49 1.112222
C47 H48 1.110641
C47 C50 1.532455
C50 C56 1.534879
C50 H52 1.110466
C50 H51 1.114597
C56 H57 1.111012
C56 H58 1.107059
C59 C60 1.414880
C59 C68 1.420449
C60 C61 1.400139
C60 H67 1.098983
C61 H62 1.100383
C61 C63 1.401711
C63 H64 1.100464
C63 C65 1.399560
C65 H66 1.100370
C65 C68 1.413675
C68 C69 1.498257
C69 C70 1.421584
C69 C96 1.421115
C70 C71 1.526412
C70 C81 1.407489
C71 H76 1.109958
C71 C72 1.541407
C71 C77 1.534010
C72 H74 1.109388
C72 H73 1.110102
C72 H75 1.107857
C77 H78 1.110117
C77 H79 1.109389
C77 H80 1.109321
C81 C83 1.403986
C81 H82 1.101116
C83 C84 1.407823
C83 C86 1.521875
C84 H85 1.100810
C84 C96 1.408955
C86 C92 1.538492
C86 C88 1.538027
C86 H87 1.112201
C88 H91 1.109335
C88 H89 1.108398
C88 H90 1.109940
C92 H93 1.107787
C92 H95 1.109300
C92 H94 1.109796
C96 C97 1.527202
C97 C103 1.537650
C97 H98 1.110495
C97 C99 1.539914
C99 H101 1.107250
C99 H100 1.109868
C99 H102 1.109542
C103 H106 1.108641
C103 H105 1.109583
C103 H104 1.109101

Solvation input

CPCM Dielectric -0.01526385Eh

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
P 2.1200

Total SCF energy

Value Units
Total Energy -2287.32016038 Eh
Nuclear Repulsion 7264.78556352 Eh
Electronic Energy -9552.10572390 Eh
One Electron Energy -17646.43702700 Eh
Two Electron Energy 8094.33130310 Eh
Potential Energy -4486.82181135 Eh
Kinetic Energy 2199.50165096 Eh
Virial Ratio 2.03992655
MP2 Energy -2291.18656266 Eh
Dispersion correction -0.098065588 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -67.81141 66.46648 -1.34494
y -33.32860 33.00327 -0.32532
z 4.33039 -4.52408 -0.19369
μ [Debye] 3.55143

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2287.32016038 Eh
CPCM Dielectric -0.01526385 Eh
Nuclear Repulsion 7264.78556352 Eh
MP2 Energy -2291.18656266 Eh
Dispersion correction -0.098065588 Eh

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