GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cne02-ts-ecrxt-ec1/3e-pcy3-6cne02-ts-ecrxt-ec1-orcasp 3e_pcy3_6cne02_ts_ecrxt_ec1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5780
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C35H53BNO4PPd
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 O25 2.006846
Pd1 O15 2.139575
Pd1 P27 2.232606
H2 C6 1.108448
H3 C5 1.109217
H4 C5 1.107888
C5 C12 1.530143
C5 H9 1.105712
C6 H8 1.108540
C6 H7 1.108073
C6 C11 1.539032
H10 C13 1.108818
C11 C13 1.528559
C11 C12 1.586836
C11 O21 1.434784
C12 O16 1.430664
C12 C20 1.538207
C13 H22 1.105823
C13 H14 1.108946
O15 H17 0.975971
O15 B19 1.548224
O16 B19 1.445564
H18 C20 1.108379
B19 C79 1.642926
B19 O21 1.486055
C20 H24 1.106883
C20 H23 1.107401
O25 H26 0.979735
P27 C36 1.865118
P27 C62 1.864003
P27 C44 1.853535
C28 C39 1.534590
C28 H42 1.110136
C28 H43 1.113421
C28 C29 1.533581
C29 C30 1.533934
C29 H31 1.110043
C29 H32 1.113511
C30 C33 1.537086
C30 H35 1.110156
C30 H34 1.113477
C33 C36 1.539871
C33 H37 1.109201
C33 H38 1.111044
C36 H76 1.114575
C36 C39 1.540518
C39 H40 1.109418
C39 H41 1.111408
C44 C45 1.537994
C44 H78 1.114079
C44 C55 1.540752
C45 H48 1.111825
C45 C46 1.536955
C45 H47 1.109846
C46 H51 1.110260
C46 C49 1.534390
C46 H50 1.113006
C49 H53 1.110086
C49 H54 1.113762
C49 C52 1.534550
C52 H57 1.110087
C52 H56 1.112538
C52 C55 1.534502
C55 H59 1.111179
C55 H58 1.109421
C60 H75 1.113560
C60 C61 1.532906
C60 H74 1.109138
C60 C69 1.531359
C61 C62 1.540336
C61 H63 1.108791
C61 H64 1.111422
C62 H77 1.114572
C62 C65 1.540860
C65 C66 1.534714
C65 H67 1.109368
C65 H68 1.110528
C66 H71 1.110085
C66 H70 1.113809
C66 C69 1.532699
C69 H72 1.109896
C69 H73 1.113388
C79 C80 1.404096
C79 C81 1.434857
C80 C84 1.422191
C80 H91 1.101793
C81 C82 1.385348
C81 H89 1.100551
C82 H90 1.102081
C82 C83 1.427149
C83 C88 1.419422
C83 C84 1.444694
C84 C85 1.428009
C85 H93 1.100944
C85 C86 1.382532
C86 H94 1.099005
C86 C87 1.433290
C87 C95 1.433360
C87 C88 1.399081
C88 H92 1.100195
C95 N96 1.174769

Solvation input

CPCM Dielectric -0.01865719Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2209.49957777 Eh
Nuclear Repulsion 6481.44573758 Eh
Electronic Energy -8690.94531536 Eh
One Electron Energy -15980.82175882 Eh
Two Electron Energy 7289.87644346 Eh
Potential Energy -4331.95757001 Eh
Kinetic Energy 2122.45799224 Eh
Virial Ratio 2.04100980
MP2 Energy -2213.11819192 Eh
Dispersion correction -0.086840031 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -81.86270 79.08126 -2.78144
y -39.23906 39.50868 0.26962
z 49.76008 -51.51835 -1.75827
μ [Debye] 8.39202

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2209.49957777 Eh
CPCM Dielectric -0.01865719 Eh
Nuclear Repulsion 6481.44573758 Eh
MP2 Energy -2213.11819192 Eh
Dispersion correction -0.086840031 Eh

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