GENERAL INFO

Title: /3h-ruphos/3h-ruphos-03-c1 3h-ruphos-03-c1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1160
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 O2 1.999590
Pd1 P28 2.254561
Pd1 O4 2.130427
Pd1 C9 2.330604
Pd1 C10 2.316832
O2 H3 0.978025
O4 H6 0.978898
O4 B7 1.571282
O5 H27 0.972977
O5 B7 1.446307
B7 O8 1.440455
B7 C9 1.654764
O8 H26 0.971377
C9 C10 1.420427
C9 C11 1.441310
C10 H21 1.103264
C10 C14 1.447495
C11 H19 1.100722
C11 C12 1.376779
C12 H20 1.102801
C12 C13 1.438297
C13 C14 1.436295
C13 C18 1.421260
C14 C15 1.418027
C15 C16 1.391569
C15 H24 1.098724
C16 C17 1.415379
C16 H25 1.100292
C17 H22 1.100856
C17 C18 1.391726
C18 H23 1.101668
P28 C29 1.870551
P28 C46 1.872332
P28 C63 1.853714
C29 C30 1.545560
C29 C43 1.540463
C29 H42 1.113635
C30 C31 1.535604
C30 H41 1.109183
C30 H40 1.109462
C31 H32 1.109767
C31 C34 1.533632
C31 H33 1.111776
C34 H36 1.113599
C34 H35 1.110404
C34 C37 1.533608
C37 C43 1.535480
C37 H39 1.110485
C37 H38 1.113781
C43 H45 1.108386
C43 H44 1.110332
C46 C60 1.540096
C46 H59 1.111790
C46 C47 1.539132
C47 C48 1.536745
C47 H58 1.108570
C47 H57 1.106180
C48 C51 1.534197
C48 H50 1.112289
C48 H49 1.111074
C51 C54 1.534032
C51 H52 1.110610
C51 H53 1.113726
C54 H55 1.113200
C54 C60 1.534923
C54 H56 1.110086
C60 H61 1.111259
C60 H62 1.107515
C63 C64 1.412708
C63 C72 1.426270
C64 C65 1.399607
C64 H71 1.096623
C65 H66 1.099425
C65 C67 1.400056
C67 C69 1.398890
C67 H68 1.100584
C69 H70 1.100347
C69 C72 1.410341
C72 C73 1.495289
C73 C74 1.420270
C73 C92 1.422371
C74 C86 1.416841
C74 O75 1.358022
O75 C76 1.454836
C76 H85 1.113530
C76 C81 1.524272
C76 C77 1.523311
C77 H78 1.107485
C77 H80 1.107928
C77 H79 1.107789
C81 H84 1.109009
C81 H83 1.106132
C81 H82 1.107110
C86 C88 1.399002
C86 H87 1.095555
C88 H91 1.100410
C88 C89 1.399925
C89 C92 1.409430
C89 H90 1.097050
C92 O93 1.362962
O93 C94 1.441060
C94 H99 1.114028
C94 C100 1.522961
C94 C95 1.527490
C95 H97 1.107297
C95 H98 1.108777
C95 H96 1.108194
C100 H103 1.106962
C100 H101 1.107457
C100 H102 1.108492

Solvation input

CPCM Dielectric -0.02043479Eh

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 -2495.57324235 Eh
Nuclear Repulsion 8108.15886530 Eh
Electronic Energy -10603.73210764 Eh
One Electron Energy -19623.58741766 Eh
Two Electron Energy 9019.85531001 Eh
Potential Energy -4903.03103207 Eh
Kinetic Energy 2407.45778972 Eh
Virial Ratio 2.03660104
MP2 Energy -2499.66136933 Eh
Dispersion correction -0.101553062 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 128.44930 -124.82174 3.62755
y 28.38606 -28.74963 -0.36357
z -92.75324 90.20403 -2.54921
μ [Debye] 11.30737

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2495.57324235 Eh
CPCM Dielectric -0.02043479 Eh
Nuclear Repulsion 8108.1588653 Eh
MP2 Energy -2499.66136933 Eh
Dispersion correction -0.101553062 Eh

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