Title: /3h-ptbu3/3h-ptbu3-6ome17-ts-t2-t3/3h-ptbu3-6ome17-ts-t2-t3-orcasp 3h_ptbu3_6ome17_ts_t2_t3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5570
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C23H42BO6PPd
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 2.001290
Pd1 C12 2.019355
Pd1 P30 2.461974
O2 H3 0.978331
O4 H6 0.985978
O4 H5 0.976116
O7 B9 1.387231
O7 H8 0.973742
B9 O11 1.368829
B9 O10 1.372766
O10 H28 0.973646
O11 H29 0.996108
C12 C13 1.396259
C12 C14 1.432513
C13 C17 1.430690
C13 H24 1.104349
C14 C15 1.386021
C14 H22 1.100121
C15 H23 1.101986
C15 C16 1.429163
C16 C21 1.417927
C16 C17 1.443181
C17 C18 1.421761
C18 H26 1.101617
C18 C19 1.388824
C19 H27 1.098206
C19 C20 1.426364
C20 O70 1.364152
C20 C21 1.395882
C21 H25 1.100040
P30 C31 1.939894
P30 C44 1.941927
P30 C57 1.941580
C31 C32 1.544527
C31 C36 1.538600
C31 C40 1.541361
C32 H33 1.111486
C32 H34 1.109579
C32 H35 1.102585
C36 H37 1.111708
C36 H39 1.105584
C36 H38 1.104906
C40 H42 1.111049
C40 H43 1.106614
C40 H41 1.105838
C44 C49 1.542200
C44 C45 1.543561
C44 C53 1.538595
C45 H47 1.103417
C45 H46 1.111305
C45 H48 1.101994
C49 H50 1.105075
C49 H52 1.110794
C49 H51 1.107071
C53 H54 1.104234
C53 H56 1.106339
C53 H55 1.111642
C57 C66 1.543863
C57 C62 1.538516
C57 C58 1.546187
C58 H61 1.111376
C58 H59 1.103678
C58 H60 1.108026
C62 H63 1.111327
C62 H64 1.105965
C62 H65 1.106317
C66 H69 1.107162
C66 H67 1.105655
C66 H68 1.111240
O70 C71 1.413201
C71 H74 1.106070
C71 H72 1.113702
C71 H73 1.113739

Solvation input

CPCM Dielectric -0.01586154Eh

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 -1842.54669743 Eh
Nuclear Repulsion 4150.84187535 Eh
Electronic Energy -5993.38857277 Eh
One Electron Energy -10841.37026307 Eh
Two Electron Energy 4847.98169029 Eh
Potential Energy -3599.89650619 Eh
Kinetic Energy 1757.34980876 Eh
Virial Ratio 2.04848032
MP2 Energy -1845.42349761 Eh
Dispersion correction -0.063728053 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 12.52811 -11.33406 1.19405
y 0.37042 -1.22902 -0.85859
z 25.18340 -23.94811 1.23529
μ [Debye] 4.88189

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1842.54669743 Eh
CPCM Dielectric -0.01586154 Eh
Nuclear Repulsion 4150.84187535 Eh
MP2 Energy -1845.42349761 Eh
Dispersion correction -0.063728053 Eh

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