GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-19-t3 3n-tbuxphos-19-t3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/878
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C39H55O2PPd
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 C7 2.004520
Pd1 O2 1.994770
Pd1 O4 2.205004
Pd1 P24 2.467763
O2 H3 0.977411
O4 H5 0.983925
O4 H6 0.995044
C7 C9 1.434819
C7 C8 1.394902
C8 H19 1.100796
C8 C12 1.427113
C9 H17 1.104088
C9 C10 1.391138
C10 C11 1.424530
C10 H18 1.102285
C11 C16 1.425926
C11 C12 1.443571
C12 C13 1.427336
C13 C14 1.387057
C13 H22 1.101774
C14 H23 1.100836
C14 C15 1.422453
C15 H20 1.100608
C15 C16 1.387174
C16 H21 1.101634
P24 C38 1.937904
P24 C51 1.872787
P24 C25 1.932963
C25 C26 1.540155
C25 C34 1.541391
C25 C30 1.538096
C26 H27 1.109206
C26 H28 1.111431
C26 H29 1.106216
C30 H31 1.106115
C30 H33 1.104398
C30 H32 1.111223
C34 H36 1.111179
C34 H35 1.108192
C34 H37 1.108608
C38 C43 1.537885
C38 C47 1.543315
C38 C39 1.535765
C39 H41 1.106715
C39 H42 1.111568
C39 H40 1.106282
C43 H44 1.107497
C43 H45 1.111183
C43 H46 1.104772
C47 H50 1.111521
C47 H49 1.107215
C47 H48 1.106180
C51 C97 1.415860
C51 C52 1.428062
C52 C53 1.503904
C52 C91 1.415199
C53 C54 1.427651
C53 C80 1.420672
C54 C70 1.529904
C54 C55 1.411718
C55 H69 1.100848
C55 C56 1.408884
C56 C67 1.401526
C56 C57 1.520767
C57 C63 1.536641
C57 H62 1.111338
C57 C58 1.538603
C58 H59 1.109386
C58 H60 1.108401
C58 H61 1.110318
C63 H66 1.110438
C63 H64 1.107741
C63 H65 1.108683
C67 H68 1.099942
C67 C80 1.407414
C70 H75 1.108655
C70 C76 1.541192
C70 C71 1.537761
C71 H72 1.109679
C71 H73 1.107044
C71 H74 1.108496
C76 H78 1.106091
C76 H79 1.109441
C76 H77 1.109855
C80 C81 1.522760
C81 C86 1.533649
C81 H90 1.107616
C81 C82 1.541407
C82 H84 1.109432
C82 H83 1.107879
C82 H85 1.110094
C86 H89 1.110456
C86 H88 1.109015
C86 H87 1.110497
C91 H92 1.100281
C91 C93 1.398809
C93 H94 1.100514
C93 C95 1.400475
C95 H96 1.100499
C95 C97 1.400053
C97 H98 1.095393

Solvation input

CPCM Dielectric -0.01555210Eh

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 -2132.97333919 Eh
Nuclear Repulsion 6499.90007638 Eh
Electronic Energy -8632.87341557 Eh
One Electron Energy -15911.41901654 Eh
Two Electron Energy 7278.54560097 Eh
Potential Energy -4178.83913825 Eh
Kinetic Energy 2045.86579906 Eh
Virial Ratio 2.04257735
MP2 Energy -2136.55303633 Eh
Dispersion correction -0.095152086 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 49.15665 -47.39084 1.76582
y 93.83945 -92.30808 1.53137
z -17.18955 18.30919 1.11964
μ [Debye] 6.58752

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2132.97333919 Eh
CPCM Dielectric -0.0155521 Eh
Nuclear Repulsion 6499.90007638 Eh
MP2 Energy -2136.55303633 Eh
Dispersion correction -0.095152086 Eh

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