GENERAL INFO

Title: /3h-ruphos/3h-ruphos-15-t2 3h-ruphos-15-t2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1148
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 C9 2.021687
Pd1 O4 2.189478
Pd1 O2 1.988844
Pd1 P28 2.407148
O2 H3 0.977196
O4 B6 1.386907
O4 H5 1.000241
B6 O7 1.379293
B6 O8 1.360207
O7 H26 0.973710
O8 H27 0.986107
C9 C11 1.434016
C9 C10 1.396115
C10 C14 1.426474
C10 H21 1.100948
C11 C12 1.389260
C11 H19 1.101831
C12 C13 1.425008
C12 H20 1.102470
C13 C14 1.443447
C13 C18 1.425923
C14 C15 1.427191
C15 H24 1.102068
C15 C16 1.386956
C16 H25 1.100981
C16 C17 1.422298
C17 H22 1.100751
C17 C18 1.387381
C18 H23 1.101731
P28 C29 1.891931
P28 C46 1.880736
P28 C63 1.854552
C29 H42 1.115297
C29 C30 1.540625
C29 C43 1.543275
C30 H40 1.107659
C30 C31 1.533867
C30 H41 1.107411
C31 H32 1.110888
C31 H33 1.113785
C31 C34 1.532530
C34 H36 1.112861
C34 C37 1.532531
C34 H35 1.110366
C37 C43 1.535061
C37 H39 1.110213
C37 H38 1.113774
C43 H45 1.106933
C43 H44 1.110206
C46 H59 1.116100
C46 C47 1.541173
C46 C60 1.540871
C47 C48 1.535722
C47 H57 1.108420
C47 H58 1.111570
C48 H50 1.114494
C48 H49 1.110629
C48 C51 1.532269
C51 H53 1.112512
C51 C54 1.532548
C51 H52 1.110804
C54 H55 1.114499
C54 C60 1.533430
C54 H56 1.111074
C60 H62 1.108132
C60 H61 1.110985
C63 C64 1.413318
C63 C72 1.415471
C64 H71 1.101197
C64 C65 1.399232
C65 H66 1.100667
C65 C67 1.403991
C67 C69 1.399123
C67 H68 1.100693
C69 C72 1.413486
C69 H70 1.100533
C72 C73 1.495650
C73 C92 1.422237
C73 C74 1.407267
C74 C86 1.404528
C74 O75 1.393038
O75 C76 1.458485
C76 C81 1.520932
C76 H85 1.114002
C76 C77 1.522891
C77 H78 1.108024
C77 H79 1.108421
C77 H80 1.108090
C81 H82 1.108155
C81 H83 1.107641
C81 H84 1.108478
C86 H87 1.098739
C86 C88 1.398847
C88 C89 1.400809
C88 H91 1.100040
C89 C92 1.410671
C89 H90 1.096699
C92 O93 1.355366
O93 C94 1.442801
C94 C100 1.521661
C94 C95 1.527882
C94 H99 1.112894
C95 H97 1.108302
C95 H98 1.107611
C95 H96 1.108833
C100 H101 1.107618
C100 H103 1.105406
C100 H102 1.108655

Solvation input

CPCM Dielectric -0.01871564Eh

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 -2495.61545094 Eh
Nuclear Repulsion 7860.66296747 Eh
Electronic Energy -10356.27841841 Eh
One Electron Energy -19130.03321427 Eh
Two Electron Energy 8773.75479586 Eh
Potential Energy -4903.08627138 Eh
Kinetic Energy 2407.47082044 Eh
Virial Ratio 2.03661296
MP2 Energy -2499.68452849 Eh
Dispersion correction -0.095584154 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 80.90458 -79.05614 1.84845
y -5.57739 5.92710 0.34972
z -37.20925 35.05756 -2.15169
μ [Debye] 7.26475

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2495.61545094 Eh
CPCM Dielectric -0.01871564 Eh
Nuclear Repulsion 7860.66296747 Eh
MP2 Energy -2499.68452849 Eh
Dispersion correction -0.095584154 Eh

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