Title: /3e-pcy3/3e-pcy3-6ome01-rxt/3e-pcy3-6ome01-rxt-orcasp 3e_pcy3_6ome01_rxt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5750
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C29H46BO5PPd
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 O8 2.109648
Pd1 P27 2.220322
Pd1 O4 2.182455
Pd1 O2 1.986831
O2 H3 0.979182
O4 H6 0.976608
O4 B7 1.533113
O5 H25 0.970621
O5 B7 1.429941
B7 C9 1.609782
B7 O8 1.573789
O8 H26 0.978953
C9 C10 1.394736
C9 C11 1.429803
C10 C14 1.423681
C10 H21 1.102048
C11 H19 1.102492
C11 C12 1.387808
C12 C13 1.426203
C12 H20 1.102285
C13 C14 1.441166
C13 C18 1.427329
C14 C15 1.428870
C15 H23 1.101439
C15 C16 1.381336
C16 C17 1.428743
C16 H24 1.099654
C17 C18 1.393437
C17 O79 1.363403
C18 H22 1.098783
P27 C28 1.863615
P27 C45 1.851876
P27 C62 1.866156
C28 H41 1.114821
C28 C29 1.539633
C28 C42 1.538856
C29 H39 1.110420
C29 H40 1.111423
C29 C30 1.534646
C30 H32 1.113216
C30 C33 1.534409
C30 H31 1.110122
C33 H34 1.110061
C33 H35 1.113588
C33 C36 1.534069
C36 H37 1.113096
C36 H38 1.110223
C36 C42 1.537013
C42 H43 1.111487
C42 H44 1.108832
C45 C46 1.540385
C45 C58 1.537396
C45 H61 1.114218
C46 H48 1.108727
C46 H47 1.111435
C46 C49 1.534545
C49 H57 1.112455
C49 H50 1.110172
C49 C51 1.534579
C51 H52 1.113938
C51 H53 1.110232
C51 C54 1.534371
C54 H55 1.110422
C54 H56 1.112971
C54 C58 1.537027
C58 H59 1.112395
C58 H60 1.109845
C62 H75 1.114962
C62 C76 1.540997
C62 C63 1.542369
C63 C66 1.533761
C63 H65 1.111437
C63 H64 1.109406
C66 C69 1.531482
C66 H67 1.108968
C66 H68 1.114476
C69 H74 1.110146
C69 C71 1.532529
C69 H70 1.111568
C71 H72 1.114219
C71 H73 1.110278
C71 C76 1.535507
C76 H77 1.110855
C76 H78 1.109541
O79 C80 1.412860
C80 H82 1.105966
C80 H81 1.113985
C80 H83 1.113754

Solvation input

CPCM Dielectric -0.01514500Eh

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 -1997.88810366 Eh
Nuclear Repulsion 5099.09227076 Eh
Electronic Energy -7096.98037443 Eh
One Electron Energy -12941.12247516 Eh
Two Electron Energy 5844.14210073 Eh
Potential Energy -3909.68025641 Eh
Kinetic Energy 1911.79215275 Eh
Virial Ratio 2.04503416
MP2 Energy -2001.06860857 Eh
Dispersion correction -0.071721600 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x -11.85505 13.68309 1.82804
y -102.90748 101.27079 -1.63669
z 110.80453 -109.49243 1.31210
μ [Debye] 7.07246

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1997.88810366 Eh
CPCM Dielectric -0.015145 Eh
Nuclear Repulsion 5099.09227076 Eh
MP2 Energy -2001.06860857 Eh
Dispersion correction -0.071721600 Eh

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