GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cne13-ts-etrxt-et1/3t-tbujohnphos-6cne13-ts-etrxt-et1-orcasp 3t_tbujohnphos_6cne13_ts_etrxt_et1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5318
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C37H47BNO4PPd
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 O17 2.109948
Pd1 O2 1.962370
Pd1 P27 2.245967
O2 H3 0.982214
H4 C8 1.105689
H5 C7 1.108006
H6 C7 1.108730
C7 H11 1.108415
C7 C14 1.539560
C8 C13 1.528237
C8 H9 1.108310
C8 H10 1.108935
H12 C15 1.107885
C13 O23 1.434051
C13 C15 1.537442
C13 C14 1.584546
C14 O18 1.434186
C14 C22 1.529503
C15 H16 1.107058
C15 H24 1.108165
O17 B21 1.580016
O17 H19 0.976918
O18 B21 1.445144
H20 C22 1.105210
B21 C75 1.616780
B21 O23 1.472622
C22 H26 1.108346
C22 H25 1.109155
P27 C28 1.939103
P27 C30 1.925693
P27 C29 1.855423
C28 C35 1.543430
C28 C34 1.539549
C28 C36 1.539053
C29 C55 1.426595
C29 C59 1.416580
C30 C31 1.540292
C30 C33 1.539190
C30 C32 1.541213
C31 H40 1.106430
C31 H41 1.106356
C31 H42 1.109662
C32 H45 1.108679
C32 H44 1.106062
C32 H43 1.110414
C33 H37 1.105954
C33 H38 1.104603
C33 H39 1.110715
C34 H54 1.108728
C34 H53 1.106842
C34 H52 1.110442
C35 H48 1.106484
C35 H47 1.110575
C35 H46 1.106580
C36 H49 1.106161
C36 H50 1.106209
C36 H51 1.110306
C55 C56 1.417931
C55 C60 1.489847
C56 H61 1.099929
C56 C57 1.396794
C57 H63 1.100369
C57 C58 1.401063
C58 C59 1.398299
C58 H64 1.100113
C59 H62 1.095616
C60 C65 1.415142
C60 C69 1.412858
C65 C66 1.403224
C65 H72 1.101112
C66 C67 1.402319
C66 H73 1.100263
C67 C68 1.402921
C67 H70 1.098745
C68 C69 1.404076
C68 H71 1.099732
C69 H74 1.096201
C75 C77 1.430289
C75 C76 1.395129
C76 H87 1.102728
C76 C80 1.424133
C77 C78 1.385461
C77 H85 1.101574
C78 C79 1.429305
C78 H86 1.101983
C79 C80 1.443064
C79 C84 1.419662
C80 C81 1.425794
C81 C82 1.383593
C81 H89 1.100885
C82 H90 1.099184
C82 C83 1.432752
C83 C84 1.400329
C83 C91 1.433467
C84 H88 1.100294
C91 N92 1.174877

Solvation input

CPCM Dielectric -0.02309083Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
C 1.8500
B 1.9200
P 2.1200
N 1.8900

Total SCF energy

Value Units
Total Energy -2281.89433258 Eh
Nuclear Repulsion 6675.36220611 Eh
Electronic Energy -8957.25653869 Eh
One Electron Energy -16466.14378512 Eh
Two Electron Energy 7508.88724643 Eh
Potential Energy -4476.37625437 Eh
Kinetic Energy 2194.48192179 Eh
Virial Ratio 2.03983282
MP2 Energy -2285.6012819 Eh
Dispersion correction -0.091143158 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.71156 -15.21952 -3.50796
y -4.37322 0.99416 -3.37906
z -17.29044 13.88114 -3.40930
μ [Debye] 15.11187

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2281.89433258 Eh
CPCM Dielectric -0.02309083 Eh
Nuclear Repulsion 6675.36220611 Eh
MP2 Energy -2285.6012819 Eh
Dispersion correction -0.091143158 Eh

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