GENERAL INFO

Title: /3i-xphos/3i-xphos-25-ts-t5-t6 3i-xphos-25-ts-t5-t6-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1110
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H62BO5PPd
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 C10 2.174150
Pd1 O27 1.990175
Pd1 O2 2.108485
Pd1 P31 2.323066
O2 H3 0.982342
O2 B4 1.522512
B4 O6 1.436434
B4 O5 1.429976
B4 O7 1.562198
O5 H30 0.971163
O6 H29 0.972503
O7 H9 0.977034
O7 H8 1.262871
H8 C10 1.416842
C10 C11 1.401974
C10 C12 1.435786
C11 H22 1.102616
C11 C15 1.425031
C12 H20 1.098450
C12 C13 1.385138
C13 H21 1.102413
C13 C14 1.426917
C14 C15 1.444553
C14 C19 1.424830
C15 C16 1.427194
C16 H25 1.101474
C16 C17 1.386688
C17 H26 1.100616
C17 C18 1.421991
C18 H23 1.100742
C18 C19 1.387835
C19 H24 1.101481
O27 H28 0.976584
P31 C32 1.877437
P31 C66 1.852045
P31 C49 1.880431
C32 H45 1.116559
C32 C46 1.545699
C32 C33 1.545707
C33 H43 1.105994
C33 C34 1.534929
C33 H44 1.110094
C34 H35 1.110462
C34 H36 1.114530
C34 C37 1.532338
C37 C40 1.532823
C37 H38 1.110662
C37 H39 1.112388
C40 C46 1.534177
C40 H42 1.110517
C40 H41 1.114940
C46 H48 1.107221
C46 H47 1.109892
C49 C63 1.536393
C49 C50 1.538455
C49 H62 1.111367
C50 H61 1.111335
C50 H60 1.109736
C50 C51 1.535817
C51 H53 1.111831
C51 H52 1.111154
C51 C54 1.532865
C54 H56 1.113651
C54 H55 1.110135
C54 C57 1.532609
C57 H59 1.110362
C57 H58 1.112666
C57 C63 1.537671
C63 H65 1.107787
C63 H64 1.113795
C66 C67 1.415759
C66 C75 1.418476
C67 C68 1.399213
C67 H74 1.098784
C68 H69 1.100347
C68 C70 1.402134
C70 H71 1.100465
C70 C72 1.398957
C72 C75 1.415358
C72 H73 1.100292
C75 C76 1.500106
C76 C77 1.421273
C76 C103 1.425512
C77 C78 1.528692
C77 C88 1.411088
C78 C84 1.537721
C78 H83 1.110102
C78 C79 1.540274
C79 H81 1.109840
C79 H80 1.107119
C79 H82 1.109577
C84 H85 1.109171
C84 H87 1.108079
C84 H86 1.109299
C88 C90 1.404613
C88 H89 1.098988
C90 C91 1.406167
C90 C93 1.522749
C91 C103 1.404424
C91 H92 1.099719
C93 C99 1.540796
C93 H94 1.113241
C93 C95 1.533335
C95 H98 1.108234
C95 H97 1.108778
C95 H96 1.110438
C99 H101 1.110030
C99 H102 1.109643
C99 H100 1.108463
C103 C104 1.527833
C104 C106 1.540537
C104 H105 1.110705
C104 C110 1.535318
C106 H108 1.109414
C106 H109 1.110087
C106 H107 1.106067
C110 H112 1.106516
C110 H111 1.109983
C110 H113 1.108005

Solvation input

CPCM Dielectric -0.01580636Eh

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 -2539.24550051 Eh
Nuclear Repulsion 8533.21491940 Eh
Electronic Energy -11072.46041991 Eh
One Electron Energy -20528.22994530 Eh
Two Electron Energy 9455.76952539 Eh
Potential Energy -4989.98022865 Eh
Kinetic Energy 2450.73472814 Eh
Virial Ratio 2.03611602
MP2 Energy -2543.49019218 Eh
Dispersion correction -0.107324689 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 60.07080 -58.84667 1.22413
y 47.32467 -47.34005 -0.01538
z -40.87018 40.30401 -0.56617
μ [Debye] 3.42840

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2539.24550051 Eh
CPCM Dielectric -0.01580636 Eh
Nuclear Repulsion 8533.2149194 Eh
MP2 Energy -2543.49019218 Eh
Dispersion correction -0.107324689 Eh

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