GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6omee16-et2/3e-pcy3-6omee16-et2-orcasp 3e_pcy3_6omee16_et2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5684
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 O2 1.982840
Pd1 C79 2.027605
Pd1 O4 2.246356
Pd1 P27 2.388545
O2 H3 0.977931
O4 B6 1.387398
O4 H5 0.985387
B6 O12 1.373320
B6 O22 1.373880
H7 C8 1.107151
C8 H10 1.107759
C8 C14 1.532154
C8 H9 1.107533
H11 C13 1.108221
O12 C14 1.461714
C13 H17 1.107937
C13 H15 1.104430
C13 C14 1.524090
C14 C20 1.583597
H16 C19 1.108280
H18 C19 1.107407
C19 C20 1.523446
C19 H24 1.105254
C20 C23 1.532133
C20 O22 1.462762
H21 C23 1.107161
C23 H26 1.107226
C23 H25 1.108084
P27 C44 1.875753
P27 C36 1.861517
P27 C62 1.869840
C28 C39 1.537110
C28 C29 1.534766
C28 H42 1.110748
C28 H43 1.113177
C29 H31 1.110552
C29 H32 1.114038
C29 C30 1.534686
C30 H35 1.110530
C30 H34 1.112696
C30 C33 1.534602
C33 H38 1.112285
C33 C36 1.540261
C33 H37 1.110085
C36 C39 1.536328
C36 H76 1.114770
C39 H41 1.111682
C39 H40 1.109943
C44 H78 1.114523
C44 C45 1.541035
C44 C55 1.540929
C45 C46 1.534689
C45 H47 1.109113
C45 H48 1.112408
C46 H51 1.110324
C46 H50 1.114355
C46 C49 1.532827
C49 H54 1.113159
C49 C52 1.532365
C49 H53 1.110488
C52 C55 1.533105
C52 H57 1.111850
C52 H56 1.113766
C55 H58 1.108259
C55 H59 1.114515
C60 C69 1.534737
C60 H74 1.110670
C60 H75 1.114140
C60 C61 1.537334
C61 H64 1.111257
C61 C62 1.537425
C61 H63 1.109742
C62 C65 1.540789
C62 H77 1.112748
C65 H68 1.111857
C65 H67 1.109000
C65 C66 1.535106
C66 H71 1.110493
C66 C69 1.534321
C66 H70 1.113161
C69 H72 1.110688
C69 H73 1.113665
C79 C80 1.398191
C79 C81 1.432838
C80 H91 1.103006
C80 C84 1.425312
C81 C82 1.392423
C81 H89 1.102683
C82 C83 1.423527
C82 H90 1.102599
C83 C88 1.428015
C83 C84 1.441835
C84 C85 1.429222
C85 C86 1.380757
C85 H93 1.101387
C86 H94 1.099839
C86 C87 1.429218
C87 C88 1.392480
C87 O95 1.364123
C88 H92 1.098761
O95 C96 1.412416
C96 H99 1.106041
C96 H97 1.113968
C96 H98 1.113945

Solvation input

CPCM Dielectric -0.01565126Eh

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 -2231.75226168 Eh
Nuclear Repulsion 6273.39375836 Eh
Electronic Energy -8505.14602005 Eh
One Electron Energy -15599.50703783 Eh
Two Electron Energy 7094.36101778 Eh
Potential Energy -4376.34274472 Eh
Kinetic Energy 2144.59048304 Eh
Virial Ratio 2.04064262
MP2 Energy -2235.39933274 Eh
Dispersion correction -0.081391605 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 56.79394 -55.46403 1.32991
y -55.29387 51.85755 -3.43631
z -20.31476 19.78167 -0.53309
μ [Debye] 9.46324

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2231.75226168 Eh
CPCM Dielectric -0.01565126 Eh
Nuclear Repulsion 6273.39375836 Eh
MP2 Energy -2235.39933274 Eh
Dispersion correction -0.081391605 Eh

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