GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cne12-etrxt/3e-pcy3-6cne12-etrxt-orcasp 3e_pcy3_6cne12_etrxt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5766
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 P27 2.222731
Pd1 O25 1.987549
Pd1 O21 2.202160
Pd1 O15 2.130601
H2 C6 1.107876
H3 C5 1.108758
H4 C5 1.107749
C5 C12 1.528004
C5 H9 1.105823
C6 C11 1.535492
C6 H7 1.107908
C6 H8 1.109568
H10 C13 1.108727
C11 C13 1.526471
C11 O21 1.450940
C11 C12 1.582058
C12 O16 1.432820
C12 C20 1.538258
C13 H22 1.105169
C13 H14 1.108744
O15 H17 0.979166
O15 B19 1.560022
O16 B19 1.439624
H18 C20 1.107992
B19 C79 1.611948
B19 O21 1.526864
C20 H24 1.107382
C20 H23 1.107321
O25 H26 0.979201
P27 C62 1.862673
P27 C36 1.865083
P27 C44 1.855337
C28 C39 1.532829
C28 H42 1.109569
C28 H43 1.112671
C28 C29 1.533449
C29 C30 1.534226
C29 H32 1.113564
C29 H31 1.110080
C30 H34 1.113297
C30 H35 1.110278
C30 C33 1.537760
C33 H37 1.109313
C33 H38 1.110907
C33 C36 1.540101
C36 C39 1.540634
C36 H76 1.113733
C39 H40 1.107659
C39 H41 1.111520
C44 H78 1.113191
C44 C45 1.538362
C44 C55 1.541201
C45 H47 1.110368
C45 C46 1.536830
C45 H48 1.111882
C46 H50 1.113126
C46 H51 1.110218
C46 C49 1.533941
C49 H53 1.110010
C49 C52 1.533966
C49 H54 1.113471
C52 H56 1.113132
C52 C55 1.534038
C52 H57 1.110196
C55 H59 1.108989
C55 H58 1.107589
C60 C61 1.534208
C60 H75 1.113494
C60 H74 1.110136
C60 C69 1.532607
C61 C62 1.542905
C61 H64 1.114131
C61 H63 1.110236
C62 H77 1.114294
C62 C65 1.540732
C65 H68 1.111502
C65 C66 1.534887
C65 H67 1.109054
C66 H70 1.113845
C66 H71 1.109908
C66 C69 1.532742
C69 H72 1.110006
C69 H73 1.113121
C79 C81 1.429862
C79 C80 1.393787
C80 C84 1.423358
C80 H91 1.102278
C81 H89 1.101670
C81 C82 1.385894
C82 C83 1.427785
C82 H90 1.101740
C83 C84 1.443595
C83 C88 1.420187
C84 C85 1.427176
C85 C86 1.382857
C85 H93 1.101164
C86 H94 1.099245
C86 C87 1.433110
C87 C95 1.433315
C87 C88 1.399023
C88 H92 1.100329
C95 N96 1.174927

Solvation input

CPCM Dielectric -0.01815265Eh

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 -2209.53228883 Eh
Nuclear Repulsion 6420.56022817 Eh
Electronic Energy -8630.09251700 Eh
One Electron Energy -15859.51264540 Eh
Two Electron Energy 7229.42012840 Eh
Potential Energy -4331.88549077 Eh
Kinetic Energy 2122.35320194 Eh
Virial Ratio 2.04107662
MP2 Energy -2213.14635488 Eh
Dispersion correction -0.085119888 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.51573 -2.75818 -3.27391
y 76.68839 -78.62375 -1.93537
z -33.49401 32.59953 -0.89448
μ [Debye] 9.93066

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2209.53228883 Eh
CPCM Dielectric -0.01815265 Eh
Nuclear Repulsion 6420.56022817 Eh
MP2 Energy -2213.14635488 Eh
Dispersion correction -0.085119888 Eh

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