GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-21-t4 3p-me4tbuxphos-21-t4-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/774
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H63O2PPd
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 O4 2.037879
Pd1 C10 2.322246
Pd1 C9 2.360291
Pd1 P24 2.372551
Pd1 O2 2.010142
O2 H3 0.977106
O4 H6 0.976998
H5 C7 1.099131
C7 C8 1.381693
C7 C9 1.433271
C8 H19 1.101350
C8 C12 1.437735
C9 H17 1.099657
C9 C10 1.413481
C10 H18 1.098851
C10 C11 1.441365
C11 C16 1.418451
C11 C12 1.437593
C12 C13 1.420447
C13 H22 1.101208
C13 C14 1.391075
C14 H23 1.100582
C14 C15 1.416561
C15 H20 1.100476
C15 C16 1.391426
C16 H21 1.100573
P24 C38 1.973806
P24 C25 1.936863
P24 C51 1.903020
C25 C34 1.542086
C25 C26 1.539962
C25 C30 1.537293
C26 H28 1.111163
C26 H29 1.106828
C26 H27 1.108718
C30 H31 1.105334
C30 H33 1.103310
C30 H32 1.110996
C34 H37 1.107069
C34 H35 1.111145
C34 H36 1.108358
C38 C47 1.547298
C38 C39 1.543933
C38 C43 1.537398
C39 H41 1.110312
C39 H42 1.105798
C39 H40 1.103763
C43 H45 1.107326
C43 H46 1.106434
C43 H44 1.111275
C47 H50 1.111180
C47 H49 1.102059
C47 H48 1.107169
C51 C52 1.435133
C51 C106 1.426282
C52 C91 1.426047
C52 C53 1.507287
C53 C54 1.429300
C53 C80 1.429710
C54 C70 1.530879
C54 C55 1.408704
C55 H69 1.098750
C55 C56 1.405009
C56 C57 1.522607
C56 C67 1.403514
C57 C58 1.536362
C57 H62 1.112109
C57 C63 1.539573
C58 H61 1.110076
C58 H60 1.108095
C58 H59 1.109114
C63 H64 1.110039
C63 H65 1.108300
C63 H66 1.109711
C67 H68 1.101130
C67 C80 1.409392
C70 C71 1.539710
C70 C75 1.533072
C70 H79 1.105305
C71 H72 1.109608
C71 H74 1.109204
C71 H73 1.104084
C75 H78 1.104504
C75 H76 1.110965
C75 H77 1.107903
C80 C81 1.533888
C81 C82 1.540696
C81 C87 1.538322
C81 H86 1.107511
C82 H83 1.104624
C82 H84 1.110165
C82 H85 1.109521
C87 H89 1.108896
C87 H88 1.109907
C87 H90 1.107338
C91 C96 1.418203
C91 C92 1.515427
C92 H95 1.108555
C92 H94 1.109646
C92 H93 1.101600
C96 C101 1.410347
C96 C97 1.509470
C97 H100 1.107960
C97 H99 1.103367
C97 H98 1.111767
C101 C102 1.511292
C101 C106 1.421674
C102 H103 1.102640
C102 H104 1.110423
C102 H105 1.109908
C106 C107 1.501755
C107 H108 1.091840
C107 H109 1.111666
C107 H110 1.106991

Solvation input

CPCM Dielectric -0.01500592Eh

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 -2289.64084322 Eh
Nuclear Repulsion 7670.21069888 Eh
Electronic Energy -9959.85154210 Eh
One Electron Energy -18460.90927871 Eh
Two Electron Energy 8501.05773661 Eh
Potential Energy -4491.43829675 Eh
Kinetic Energy 2201.79745353 Eh
Virial Ratio 2.03989622
MP2 Energy -2293.56261472 Eh
Dispersion correction -0.108138412 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 117.70151 -116.92998 0.77153
y 9.64788 -9.81269 -0.16481
z -14.90231 14.75868 -0.14363
μ [Debye] 2.03827

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2289.64084322 Eh
CPCM Dielectric -0.01500592 Eh
Nuclear Repulsion 7670.21069888 Eh
MP2 Energy -2293.56261472 Eh
Dispersion correction -0.108138412 Eh

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