GENERAL INFO

Title: /3h-ruphos/3h-ruphos-13-t1 3h-ruphos-13-t1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1150
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C40H54BO6PPd
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 2.087647
Pd1 C10 2.356859
Pd1 C9 2.345042
Pd1 O2 1.991724
Pd1 P28 2.279549
O2 H3 0.977885
O4 B7 1.579503
O4 H6 0.988060
O5 B7 1.448173
O5 H27 0.973474
B7 O8 1.442429
B7 C9 1.655588
O8 H26 0.971598
C9 C10 1.416158
C9 C11 1.440468
C10 C14 1.443070
C10 H21 1.102481
C11 H19 1.101628
C11 C12 1.379495
C12 C13 1.434229
C12 H20 1.102185
C13 C14 1.439201
C13 C18 1.423036
C14 C15 1.421330
C15 C16 1.391408
C15 H24 1.099610
C16 H25 1.100736
C16 C17 1.417602
C17 C18 1.390206
C17 H22 1.100593
C18 H23 1.101431
P28 C29 1.867974
P28 C63 1.842637
P28 C46 1.883205
C29 C30 1.536503
C29 C43 1.539279
C29 H42 1.110697
C30 C31 1.537377
C30 H41 1.114099
C30 H40 1.107744
C31 H32 1.110546
C31 C34 1.532409
C31 H33 1.112972
C34 H36 1.113870
C34 H35 1.110453
C34 C37 1.532454
C37 H38 1.112783
C37 H39 1.110258
C37 C43 1.534506
C43 H45 1.107465
C43 H44 1.112874
C46 C47 1.542811
C46 C60 1.546048
C46 H59 1.116021
C47 C48 1.534881
C47 H57 1.106510
C47 H58 1.110045
C48 C51 1.532355
C48 H49 1.110215
C48 H50 1.114310
C51 H52 1.110233
C51 C54 1.532041
C51 H53 1.113882
C54 H56 1.110314
C54 C60 1.534260
C54 H55 1.113765
C60 H61 1.112112
C60 H62 1.105805
C63 C72 1.417677
C63 C64 1.414919
C64 C65 1.398928
C64 H71 1.099567
C65 H66 1.100403
C65 C67 1.403418
C67 C69 1.398383
C67 H68 1.100639
C69 H70 1.100304
C69 C72 1.413362
C72 C73 1.494351
C73 C92 1.419210
C73 C74 1.415855
C74 C86 1.407356
C74 O75 1.372125
O75 C76 1.455408
C76 C81 1.521391
C76 C77 1.524791
C76 H85 1.111161
C77 H80 1.107440
C77 H78 1.108135
C77 H79 1.109104
C81 H82 1.108764
C81 H84 1.107679
C81 H83 1.106856
C86 H87 1.096411
C86 C88 1.400555
C88 C89 1.400581
C88 H91 1.100876
C89 C92 1.411280
C89 H90 1.096253
C92 O93 1.358136
O93 C94 1.445190
C94 C95 1.522994
C94 H99 1.113256
C94 C100 1.527958
C95 H98 1.107283
C95 H96 1.108546
C95 H97 1.107896
C100 H101 1.107189
C100 H102 1.108692
C100 H103 1.108386

Solvation input

CPCM Dielectric -0.01865223Eh

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 -2495.59358015 Eh
Nuclear Repulsion 8075.83206369 Eh
Electronic Energy -10571.42564384 Eh
One Electron Energy -19560.25762658 Eh
Two Electron Energy 8988.83198273 Eh
Potential Energy -4903.03857945 Eh
Kinetic Energy 2407.44499930 Eh
Virial Ratio 2.03661499
MP2 Energy -2499.67261814 Eh
Dispersion correction -0.098565499 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 66.47147 -65.23738 1.23409
y -54.18316 52.23503 -1.94812
z 6.63700 -6.42599 0.21101
μ [Debye] 5.88616

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2495.59358015 Eh
CPCM Dielectric -0.01865223 Eh
Nuclear Repulsion 8075.83206369 Eh
MP2 Energy -2499.67261814 Eh
Dispersion correction -0.098565499 Eh

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