GENERAL INFO

Title: /3h-ruphos/3h-ruphos-14-ts-t1-t2 3h-ruphos-14-ts-t1-t2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1149
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 2.167120
Pd1 O4 2.086014
Pd1 O2 1.992719
Pd1 P28 2.291313
O2 H3 0.977797
O4 B7 1.486904
O4 H6 0.996074
O5 H27 0.972508
O5 B7 1.419574
B7 O8 1.414677
O8 H26 0.971768
C9 C11 1.439770
C9 C10 1.400185
C10 C14 1.424748
C10 H21 1.099923
C11 C12 1.383732
C11 H19 1.102548
C12 C13 1.429321
C12 H20 1.101927
C13 C18 1.423947
C13 C14 1.443427
C14 C15 1.426534
C15 C16 1.387293
C15 H24 1.101639
C16 C17 1.421458
C16 H25 1.100699
C17 H22 1.100839
C17 C18 1.388908
C18 H23 1.101525
P28 C46 1.883727
P28 C29 1.870854
P28 C63 1.845313
C29 C30 1.536650
C29 C43 1.539317
C29 H42 1.110804
C30 C31 1.537600
C30 H41 1.114172
C30 H40 1.107831
C31 H32 1.110620
C31 C34 1.532563
C31 H33 1.112896
C34 H36 1.113913
C34 H35 1.110536
C34 C37 1.532617
C37 H38 1.112703
C37 H39 1.110331
C37 C43 1.534346
C43 H45 1.107818
C43 H44 1.112625
C46 C47 1.543553
C46 C60 1.545626
C46 H59 1.115574
C47 C48 1.535008
C47 H57 1.106836
C47 H58 1.110888
C48 C51 1.532536
C48 H50 1.114106
C48 H49 1.110343
C51 H52 1.110377
C51 C54 1.532213
C51 H53 1.113361
C54 H55 1.113815
C54 H56 1.110442
C54 C60 1.534392
C60 H62 1.105436
C60 H61 1.113249
C63 C72 1.416684
C63 C64 1.414498
C64 C65 1.399297
C64 H71 1.099715
C65 H66 1.100508
C65 C67 1.403539
C67 C69 1.398781
C67 H68 1.100680
C69 C72 1.413116
C69 H70 1.100474
C72 C73 1.494397
C73 C92 1.419053
C73 C74 1.412971
C74 C86 1.405803
C74 O75 1.379767
O75 C76 1.456966
C76 C81 1.521092
C76 C77 1.523702
C76 H85 1.110318
C77 H78 1.108115
C77 H79 1.109045
C77 H80 1.107765
C81 H84 1.107474
C81 H83 1.107322
C81 H82 1.108863
C86 C88 1.399823
C86 H87 1.095990
C88 C89 1.400331
C88 H91 1.100788
C89 H90 1.096124
C89 C92 1.410512
C92 O93 1.359276
O93 C94 1.444805
C94 C95 1.522684
C94 H99 1.113166
C94 C100 1.529325
C95 H96 1.108552
C95 H98 1.107310
C95 H97 1.107919
C100 H101 1.108603
C100 H102 1.108653
C100 H103 1.108409

Solvation input

CPCM Dielectric -0.01861224Eh

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 -2495.57925152 Eh
Nuclear Repulsion 7940.38118439 Eh
Electronic Energy -10435.96043591 Eh
One Electron Energy -19289.55038545 Eh
Two Electron Energy 8853.58994955 Eh
Potential Energy -4902.98056348 Eh
Kinetic Energy 2407.40131195 Eh
Virial Ratio 2.03662785
MP2 Energy -2499.65531931 Eh
Dispersion correction -0.096603716 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 54.47421 -53.09343 1.38078
y -59.31281 58.05281 -1.26000
z -2.82967 2.50267 -0.32700
μ [Debye] 4.82345

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2495.57925152 Eh
CPCM Dielectric -0.01861224 Eh
Nuclear Repulsion 7940.38118439 Eh
MP2 Energy -2499.65531931 Eh
Dispersion correction -0.096603716 Eh

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