GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cne16-et2/3e-pcy3-6cne16-et2-orcasp 3e_pcy3_6cne16_et2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5758
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 O2 1.981067
Pd1 C79 2.026449
Pd1 O4 2.243881
Pd1 P27 2.390739
O2 H3 0.977775
O4 B6 1.389975
O4 H5 0.982621
B6 O12 1.371298
B6 O22 1.372622
H7 C8 1.107073
C8 H10 1.107765
C8 C14 1.531849
C8 H9 1.107539
H11 C13 1.108170
O12 C14 1.463336
C13 C14 1.523827
C13 H15 1.104442
C13 H17 1.107843
C14 C20 1.583574
H16 C19 1.108223
H18 C19 1.107348
C19 H24 1.105197
C19 C20 1.523084
C20 C23 1.531931
C20 O22 1.464943
H21 C23 1.107072
C23 H25 1.108281
C23 H26 1.107244
P27 C44 1.874954
P27 C36 1.860853
P27 C62 1.869106
C28 C39 1.537030
C28 C29 1.534633
C28 H42 1.110630
C28 H43 1.113159
C29 H31 1.110421
C29 H32 1.113963
C29 C30 1.534628
C30 H35 1.110434
C30 H34 1.112711
C30 C33 1.534680
C33 H38 1.111975
C33 C36 1.540487
C33 H37 1.110007
C36 C39 1.536399
C36 H76 1.114510
C39 H41 1.111817
C39 H40 1.109977
C44 H78 1.114319
C44 C45 1.540797
C44 C55 1.540931
C45 H47 1.109150
C45 C46 1.534667
C45 H48 1.111999
C46 H51 1.110229
C46 H50 1.114212
C46 C49 1.532786
C49 H54 1.113213
C49 H53 1.110353
C49 C52 1.532295
C52 C55 1.533225
C52 H57 1.111733
C52 H56 1.113691
C55 H58 1.108181
C55 H59 1.114495
C60 C69 1.534447
C60 H74 1.110555
C60 H75 1.114133
C60 C61 1.537312
C61 H64 1.111189
C61 H63 1.109589
C61 C62 1.537847
C62 C65 1.540578
C62 H77 1.112543
C65 H68 1.111814
C65 H67 1.109202
C65 C66 1.535233
C66 H71 1.110395
C66 C69 1.534369
C66 H70 1.113273
C69 H72 1.110558
C69 H73 1.113594
C79 C81 1.435126
C79 C80 1.398701
C80 H91 1.102686
C80 C84 1.424799
C81 C82 1.389554
C81 H89 1.102354
C82 C83 1.425072
C82 H90 1.102134
C83 C84 1.444119
C83 C88 1.420151
C84 C85 1.428380
C85 C86 1.382119
C85 H93 1.101094
C86 H94 1.099237
C86 C87 1.433583
C87 C95 1.433176
C87 C88 1.398304
C88 H92 1.100290
C95 N96 1.174985

Solvation input

CPCM Dielectric -0.01788528Eh

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 -2209.53098982 Eh
Nuclear Repulsion 6163.52484672 Eh
Electronic Energy -8373.05583655 Eh
One Electron Energy -15345.35657628 Eh
Two Electron Energy 6972.30073973 Eh
Potential Energy -4331.91307385 Eh
Kinetic Energy 2122.38208403 Eh
Virial Ratio 2.04106184
MP2 Energy -2213.13923206 Eh
Dispersion correction -0.080786835 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 84.32158 -79.89595 4.42563
y -56.95360 53.37000 -3.58360
z -28.78328 27.58468 -1.19860
μ [Debye] 14.79167

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2209.53098982 Eh
CPCM Dielectric -0.01788528 Eh
Nuclear Repulsion 6163.52484672 Eh
MP2 Energy -2213.13923206 Eh
Dispersion correction -0.080786835 Eh

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