GENERAL INFO

Title: /2g-pcy3/2g-pcy3-78-hc3 2g-pcy3-78-hc3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1779
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C38H50BO3PPd
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 P43 2.395951
Pd1 C2 1.977831
Pd1 C19 2.039796
C2 C4 1.430682
C2 C3 1.394342
C3 H14 1.102168
C3 C7 1.426513
C4 H12 1.100398
C4 C5 1.388540
C5 H13 1.102286
C5 C6 1.425601
C6 C11 1.425299
C6 C7 1.442954
C7 C8 1.427308
C8 H17 1.101863
C8 C9 1.387419
C9 C10 1.421852
C9 H18 1.100886
C10 C11 1.387752
C10 H15 1.100614
C11 H16 1.101774
C19 C34 1.395653
C19 C20 1.435266
C20 H21 1.101870
C20 C22 1.386837
C22 C24 1.426545
C22 H23 1.102519
C24 C32 1.425065
C24 C25 1.441761
C25 C34 1.430587
C25 C26 1.425643
C26 C27 1.387691
C26 H31 1.101681
C27 H30 1.100899
C27 C28 1.421239
C28 H29 1.100764
C28 C32 1.387890
C32 H33 1.101735
C34 H35 1.102613
O36 H42 0.975397
O36 B37 1.402882
B37 O40 1.354253
B37 O38 1.376955
O38 H39 0.973890
O40 H41 0.990723
P43 C78 1.889461
P43 C44 1.866288
P43 C61 1.875951
C44 H57 1.114967
C44 C58 1.537252
C44 C45 1.540678
C45 C48 1.534714
C45 H47 1.110432
C45 H46 1.111314
C48 H50 1.113416
C48 H49 1.110127
C48 C51 1.535005
C51 H56 1.113814
C51 H52 1.110125
C51 C53 1.534559
C53 H55 1.110377
C53 H54 1.113238
C53 C58 1.537071
C58 H60 1.112484
C58 H59 1.109857
C61 C62 1.541054
C61 C74 1.542596
C61 H77 1.112867
C62 C65 1.535440
C62 H64 1.107094
C62 H63 1.108900
C65 H66 1.109887
C65 C67 1.532647
C65 H73 1.114259
C67 H72 1.110180
C67 H68 1.112425
C67 C69 1.532706
C69 H70 1.110337
C69 C74 1.534234
C69 H71 1.114011
C74 H75 1.111573
C74 H76 1.111418
C78 H94 1.114300
C78 C79 1.542126
C78 C91 1.539197
C79 C82 1.536028
C79 H80 1.113530
C79 H81 1.111602
C82 C84 1.533644
C82 H90 1.113471
C82 H83 1.110107
C84 H89 1.109920
C84 H85 1.113528
C84 C86 1.533491
C86 C91 1.537871
C86 H88 1.110182
C86 H87 1.113054
C91 H92 1.111493
C91 H93 1.108171

Solvation input

CPCM Dielectric -0.01856195Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
C 1.8500
H 1.2000
O 2.2940
B 1.9200
P 2.1200

Total SCF energy

Value Units
Total Energy -2192.08844802 Eh
Nuclear Repulsion 6273.08521599 Eh
Electronic Energy -8465.17366401 Eh
One Electron Energy -15539.90090325 Eh
Two Electron Energy 7074.72723924 Eh
Potential Energy -4297.00842927 Eh
Kinetic Energy 2104.91998125 Eh
Virial Ratio 2.04141177
MP2 Energy -2195.68609718 Eh
Dispersion correction -0.086304376 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.37080 9.94837 2.57757
y -91.84499 89.52305 -2.32194
z 24.09970 -23.03170 1.06799
μ [Debye] 9.22637

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2192.08844802 Eh
CPCM Dielectric -0.01856195 Eh
Nuclear Repulsion 6273.08521599 Eh
MP2 Energy -2195.68609718 Eh
Dispersion correction -0.086304376 Eh

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