Title: /3t-tbujohnphos/3t-tbujohnphos-6cn18-t3-boh3/3t-tbujohnphos-6cn18-t3-boh3-orcasp 3t_tbujohnphos_6cn18_t3_boh3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5344
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C31H39BNO5PPd
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 C12 2.026786
Pd1 O2 1.991000
Pd1 O4 2.158282
Pd1 P30 2.495911
O2 H3 0.976983
O4 H5 0.980888
O4 H6 1.005661
O7 B9 1.359315
O7 H8 1.001208
B9 O10 1.400965
B9 O11 1.372658
O10 H28 0.973837
O11 H29 0.973606
C12 C13 1.394362
C12 C14 1.433808
C13 C17 1.424152
C13 H24 1.101907
C14 H22 1.101051
C14 C15 1.387632
C15 H23 1.101863
C15 C16 1.425446
C16 C21 1.419684
C16 C17 1.443038
C17 C18 1.428102
C18 H26 1.101687
C18 C19 1.382420
C19 C20 1.433284
C19 H27 1.099217
C20 C21 1.398791
C20 C78 1.433101
C21 H25 1.100210
P30 C31 1.860359
P30 C52 1.931664
P30 C65 1.934688
C31 C50 1.414044
C31 C32 1.423450
C32 C44 1.414116
C32 C33 1.494010
C33 C42 1.413982
C33 C34 1.410611
C34 H35 1.100094
C34 C36 1.404910
C36 C38 1.407150
C36 H37 1.100953
C38 H39 1.100938
C38 C40 1.404352
C40 C42 1.404495
C40 H41 1.099753
C42 H43 1.099732
C44 H45 1.100608
C44 C46 1.399089
C46 H47 1.100477
C46 C48 1.401372
C48 H49 1.100416
C48 C50 1.400352
C50 H51 1.096561
C52 C53 1.538290
C52 C57 1.537121
C52 C61 1.540163
C53 H55 1.110863
C53 H54 1.107754
C53 H56 1.106619
C57 H58 1.107325
C57 H60 1.111285
C57 H59 1.102755
C61 H62 1.111225
C61 H64 1.107936
C61 H63 1.103347
C65 C66 1.542746
C65 C74 1.545447
C65 C70 1.538458
C66 H68 1.111332
C66 H67 1.106461
C66 H69 1.107645
C70 H71 1.106188
C70 H72 1.110965
C70 H73 1.106898
C74 H75 1.107101
C74 H76 1.111173
C74 H77 1.106542
C78 N79 1.174933

Solvation input

CPCM Dielectric -0.02046903Eh

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
N 1.8900

Total SCF energy

Value Units
Total Energy -2124.31349036 Eh
Nuclear Repulsion 5465.43054659 Eh
Electronic Energy -7589.74403695 Eh
One Electron Energy -13841.42092529 Eh
Two Electron Energy 6251.67688833 Eh
Potential Energy -4162.02764483 Eh
Kinetic Energy 2037.71415447 Eh
Virial Ratio 2.04249827
MP2 Energy -2127.67410127 Eh
Dispersion correction -0.077645205 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 30.92939 -27.10667 3.82272
y -3.33655 3.36419 0.02763
z 26.60142 -24.51667 2.08476
μ [Debye] 11.06782

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2124.31349036 Eh
CPCM Dielectric -0.02046903 Eh
Nuclear Repulsion 5465.43054659 Eh
MP2 Energy -2127.67410127 Eh
Dispersion correction -0.077645205 Eh

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