GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cne14-et1/3e-pcy3-6cne14-et1-orcasp 3e_pcy3_6cne14_et1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5762
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 C79 2.306000
Pd1 O15 2.101409
Pd1 C80 2.360011
Pd1 O25 1.982423
Pd1 P27 2.285402
H2 C6 1.108676
H3 C5 1.109215
H4 C5 1.108062
C5 C12 1.529273
C5 H9 1.105643
C6 C11 1.539984
C6 H8 1.108809
C6 H7 1.108231
H10 C13 1.105624
C11 C12 1.581639
C11 O21 1.436206
C11 C13 1.528170
C12 C20 1.539108
C12 O16 1.430520
C13 H22 1.109142
C13 H14 1.109003
O15 H17 0.976091
O15 B19 1.579311
O16 B19 1.443879
H18 C20 1.108389
B19 C79 1.636020
B19 O21 1.461026
C20 H24 1.107641
C20 H23 1.107573
O25 H26 0.978439
P27 C36 1.868371
P27 C44 1.862775
P27 C62 1.853401
C28 H43 1.113830
C28 H42 1.110028
C28 C39 1.533688
C28 C29 1.532816
C29 H31 1.109997
C29 C30 1.532223
C29 H32 1.112561
C30 C33 1.535475
C30 H35 1.110651
C30 H34 1.113786
C33 H38 1.112574
C33 C36 1.539653
C33 H37 1.110252
C36 H76 1.114124
C36 C39 1.543296
C39 H40 1.109341
C39 H41 1.112431
C44 H78 1.114645
C44 C55 1.539126
C44 C45 1.541458
C45 C46 1.534674
C45 H48 1.109743
C45 H47 1.109455
C46 C49 1.534282
C46 H50 1.113462
C46 H51 1.109735
C49 H53 1.109925
C49 H54 1.113497
C49 C52 1.533927
C52 H57 1.110121
C52 H56 1.113391
C52 C55 1.536637
C55 H58 1.110200
C55 H59 1.111492
C60 H74 1.110096
C60 H75 1.112180
C60 C61 1.534074
C60 C69 1.533708
C61 H64 1.112827
C61 H63 1.108408
C61 C62 1.539837
C62 C65 1.538737
C62 H77 1.115026
C65 H68 1.111524
C65 H67 1.109092
C65 C66 1.537491
C66 H71 1.110324
C66 H70 1.112801
C66 C69 1.533866
C69 H73 1.113932
C69 H72 1.110071
C79 C81 1.441892
C79 C80 1.418122
C80 C84 1.439472
C80 H91 1.102975
C81 H89 1.100960
C81 C82 1.378170
C82 C83 1.436433
C82 H90 1.101599
C83 C88 1.418272
C83 C84 1.439972
C84 C85 1.421771
C85 H93 1.100709
C85 C86 1.386031
C86 H94 1.099013
C86 C87 1.428742
C87 C95 1.433823
C87 C88 1.400796
C88 H92 1.099970
C95 N96 1.174494

Solvation input

CPCM Dielectric -0.01858478Eh

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 -2209.52224793 Eh
Nuclear Repulsion 6381.59480720 Eh
Electronic Energy -8591.11705514 Eh
One Electron Energy -15781.65474243 Eh
Two Electron Energy 7190.53768730 Eh
Potential Energy -4331.86934301 Eh
Kinetic Energy 2122.34709507 Eh
Virial Ratio 2.04107488
MP2 Energy -2213.1410881 Eh
Dispersion correction -0.083880945 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -66.78198 63.33866 -3.44332
y 55.70361 -54.75351 0.95010
z 28.11771 -26.28829 1.82942
μ [Debye] 10.20079

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2209.52224793 Eh
CPCM Dielectric -0.01858478 Eh
Nuclear Repulsion 6381.5948072 Eh
MP2 Energy -2213.1410881 Eh
Dispersion correction -0.083880945 Eh

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