GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6omee01-ecrxt/3e-pcy3-6omee01-ecrxt-orcasp 3e_pcy3_6omee01_ecrxt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5708
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C35H56BO5PPd
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 O15 2.179017
Pd1 O25 1.985627
Pd1 O21 2.160227
Pd1 P27 2.236648
H2 C6 1.109952
H3 C5 1.109004
H4 C5 1.107686
C5 C12 1.532168
C5 H9 1.105598
C6 H8 1.106671
C6 H7 1.107812
C6 C11 1.535352
H10 C13 1.108516
C11 O21 1.454830
C11 C12 1.586490
C11 C13 1.526618
C12 O16 1.424201
C12 C20 1.539270
C13 H14 1.105693
C13 H22 1.105048
O15 H17 0.976367
O15 B19 1.535191
O16 B19 1.442590
H18 C20 1.108052
B19 O21 1.560911
B19 C79 1.613857
C20 H23 1.107117
C20 H24 1.105758
O25 H26 0.979742
P27 C36 1.876653
P27 C62 1.868366
P27 C44 1.857264
C28 C29 1.532358
C28 H43 1.112344
C28 H42 1.110141
C28 C39 1.535334
C29 C30 1.532205
C29 H31 1.109951
C29 H32 1.113534
C30 C33 1.536268
C30 H35 1.110149
C30 H34 1.113226
C33 C36 1.542749
C33 H37 1.107388
C33 H38 1.111178
C36 H76 1.114210
C36 C39 1.540781
C39 H41 1.110759
C39 H40 1.110141
C44 H78 1.112736
C44 C55 1.541501
C44 C45 1.537735
C45 H47 1.110101
C45 H48 1.112573
C45 C46 1.537184
C46 H51 1.110440
C46 C49 1.534176
C46 H50 1.112975
C49 C52 1.534528
C49 H54 1.113976
C49 H53 1.110231
C52 H56 1.112521
C52 H57 1.110192
C52 C55 1.534653
C55 H58 1.108225
C55 H59 1.110314
C60 H75 1.114623
C60 C61 1.533805
C60 C69 1.531803
C60 H74 1.108888
C61 H63 1.109954
C61 C62 1.541579
C61 H64 1.110816
C62 C65 1.539455
C62 H77 1.114229
C65 C66 1.535823
C65 H67 1.109298
C65 H68 1.110044
C66 H71 1.110260
C66 H70 1.114287
C66 C69 1.532782
C69 H73 1.111212
C69 H72 1.110144
C79 C81 1.428943
C79 C80 1.395705
C80 H91 1.101803
C80 C84 1.423849
C81 C82 1.387153
C81 H89 1.100830
C82 H90 1.102259
C82 C83 1.425672
C83 C88 1.427090
C83 C84 1.440553
C84 C85 1.428848
C85 H93 1.101460
C85 C86 1.381567
C86 H94 1.099667
C86 C87 1.428628
C87 O95 1.363860
C87 C88 1.393374
C88 H92 1.098789
O95 C96 1.412600
C96 H99 1.106002
C96 H98 1.114071
C96 H97 1.113792

Solvation input

CPCM Dielectric -0.01697888Eh

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

Total SCF energy

Value Units
Total Energy -2231.74564016 Eh
Nuclear Repulsion 6550.28094316 Eh
Electronic Energy -8782.02658332 Eh
One Electron Energy -16152.99556198 Eh
Two Electron Energy 7370.96897866 Eh
Potential Energy -4376.30411571 Eh
Kinetic Energy 2144.55847556 Eh
Virial Ratio 2.04065507
MP2 Energy -2235.40060376 Eh
Dispersion correction -0.086977028 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -69.34242 65.93576 -3.40667
y -22.10865 21.34529 -0.76337
z 96.46134 -96.46388 -0.00254
μ [Debye] 8.87379

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2231.74564016 Eh
CPCM Dielectric -0.01697888 Eh
Nuclear Repulsion 6550.28094316 Eh
MP2 Energy -2235.40060376 Eh
Dispersion correction -0.086977028 Eh

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