GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6omee19-et3-bpinoh/3e-pcy3-6omee19-et3-bpinoh-orcasp 3e_pcy3_6omee19_et3_bpinoh
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5678
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C35H58BO6PPd
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 C30 2.031209
Pd1 O2 2.016444
Pd1 O4 2.203194
Pd1 P46 2.376494
O2 H3 0.977939
O4 H5 1.008907
O4 H6 0.985794
O7 B9 1.339375
O7 H8 1.026635
B9 O25 1.424677
B9 O15 1.389529
H10 C11 1.108545
C11 C17 1.526392
C11 H13 1.105407
C11 H12 1.107447
H14 C16 1.107602
O15 C17 1.442328
C16 C17 1.535940
C16 H20 1.107250
C16 H18 1.108389
C17 C23 1.578327
H19 C22 1.107290
H21 C22 1.107802
C22 C23 1.531722
C22 H27 1.107126
C23 O25 1.462421
C23 C26 1.527320
H24 C26 1.108189
C26 H29 1.108792
C26 H28 1.105913
C30 C32 1.428680
C30 C31 1.399573
C31 C35 1.429039
C31 H42 1.106510
C32 H40 1.101425
C32 C33 1.389870
C33 H41 1.102610
C33 C34 1.425781
C34 C39 1.427082
C34 C35 1.440412
C35 C36 1.427933
C36 H44 1.101644
C36 C37 1.381582
C37 C38 1.428527
C37 H45 1.099787
C38 C39 1.393182
C38 O98 1.363212
C39 H43 1.098658
P46 C64 1.862904
P46 C81 1.872462
P46 C47 1.870325
C47 C61 1.536895
C47 H60 1.115281
C47 C48 1.541016
C48 C49 1.534391
C48 H58 1.110888
C48 H59 1.110317
C49 H50 1.110363
C49 C52 1.534808
C49 H51 1.113324
C52 H54 1.113627
C52 H53 1.110342
C52 C55 1.534604
C55 C61 1.536918
C55 H57 1.113457
C55 H56 1.110478
C61 H63 1.109837
C61 H62 1.111594
C64 H80 1.115414
C64 C77 1.537561
C64 C65 1.539941
C65 H76 1.110108
C65 H66 1.112493
C65 C67 1.534447
C67 C69 1.534482
C67 H75 1.112673
C67 H68 1.110389
C69 H71 1.110398
C69 C72 1.534524
C69 H70 1.113957
C72 H74 1.113177
C72 H73 1.110584
C72 C77 1.537092
C77 H79 1.109395
C77 H78 1.111172
C81 C95 1.541586
C81 C83 1.541138
C81 H82 1.114563
C83 H85 1.111307
C83 H84 1.110025
C83 C86 1.534448
C86 H87 1.113530
C86 C89 1.532653
C86 H88 1.110734
C89 H93 1.113548
C89 C90 1.532704
C89 H94 1.110269
C90 H92 1.109838
C90 H91 1.114069
C90 C95 1.534768
C95 H97 1.109574
C95 H96 1.108528
O98 C99 1.413189
C99 H101 1.105911
C99 H100 1.113722
C99 H102 1.113856

Solvation input

CPCM Dielectric -0.01633183Eh

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 -2308.01828293 Eh
Nuclear Repulsion 6665.83315434 Eh
Electronic Energy -8973.85143728 Eh
One Electron Energy -16488.70385818 Eh
Two Electron Energy 7514.85242090 Eh
Potential Energy -4528.62454587 Eh
Kinetic Energy 2220.60626293 Eh
Virial Ratio 2.03936403
MP2 Energy -2311.79154206 Eh
Dispersion correction -0.085151150 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 30.50729 -29.57102 0.93626
y 57.85851 -56.36436 1.49415
z 4.48195 -5.92814 -1.44619
μ [Debye] 5.79649

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2308.01828293 Eh
CPCM Dielectric -0.01633183 Eh
Nuclear Repulsion 6665.83315434 Eh
MP2 Energy -2311.79154206 Eh
Dispersion correction -0.085151150 Eh

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