GENERAL INFO

Title: /3q-ruphos/3q-ruphos-23-ts-c5-c6/3q-ruphos-23-ts-c5-c6-orcasp 3q-ruphos-23-ts-c5-c6-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4000
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C40H56BO7PPd
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 O27 2.012164
Pd1 O2 2.110216
Pd1 P31 2.260459
Pd1 C10 2.169668
O2 H3 0.981207
O2 B4 1.542388
B4 O7 1.531311
B4 O5 1.427070
B4 O6 1.451341
O5 H29 0.971218
O6 H30 0.972830
O7 H9 0.981248
H8 C10 1.302449
C10 C11 1.402713
C10 C12 1.435128
C11 C15 1.424223
C11 H22 1.102619
C12 H20 1.099799
C12 C13 1.382849
C13 C14 1.428385
C13 H21 1.102119
C14 C19 1.423862
C14 C15 1.444805
C15 C16 1.426960
C16 C17 1.386834
C16 H25 1.101296
C17 H26 1.100523
C17 C18 1.421641
C18 C19 1.388430
C18 H23 1.100682
C19 H24 1.101412
O27 H28 0.982375
P31 C66 1.848506
P31 C32 1.889378
P31 C49 1.887367
C32 C33 1.539952
C32 C46 1.538314
C32 H45 1.110439
C33 H44 1.113538
C33 H43 1.106767
C33 C34 1.536940
C34 H36 1.112888
C34 C37 1.531720
C34 H35 1.110547
C37 H39 1.113573
C37 H38 1.110350
C37 C40 1.531014
C40 H42 1.109943
C40 H41 1.112107
C40 C46 1.534227
C46 H47 1.111701
C46 H48 1.105619
C49 H62 1.116282
C49 C63 1.548115
C49 C50 1.542223
C50 C51 1.535117
C50 H60 1.106026
C50 H61 1.109409
C51 H53 1.114920
C51 C54 1.532747
C51 H52 1.110411
C54 C57 1.532068
C54 H55 1.110576
C54 H56 1.112559
C57 H59 1.110400
C57 H58 1.114227
C57 C63 1.534268
C63 H64 1.112140
C63 H65 1.105918
C66 C75 1.418390
C66 C67 1.413950
C67 H74 1.098073
C67 C68 1.399534
C68 C70 1.402643
C68 H69 1.100422
C70 H71 1.100588
C70 C72 1.398901
C72 C75 1.412284
C72 H73 1.100318
C75 C76 1.494484
C76 C95 1.417059
C76 C77 1.418494
C77 O78 1.357246
C77 C89 1.413063
O78 C79 1.460031
C79 C84 1.521793
C79 H88 1.111899
C79 C80 1.525791
C80 H81 1.107513
C80 H82 1.108391
C80 H83 1.109255
C84 H86 1.109492
C84 H85 1.107655
C84 H87 1.107641
C89 C91 1.401453
C89 H90 1.095602
C91 H94 1.100738
C91 C92 1.402127
C92 C95 1.410332
C92 H93 1.097027
C95 O96 1.365759
O96 C97 1.444702
C97 C98 1.524596
C97 H102 1.113236
C97 C103 1.527939
C98 H100 1.107001
C98 H101 1.108332
C98 H99 1.107879
C103 H104 1.108526
C103 H106 1.108302
C103 H105 1.107010

Solvation input

CPCM Dielectric -0.01976051Eh

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 -2571.83074413 Eh
Nuclear Repulsion 8365.09012941 Eh
Electronic Energy -10936.92087353 Eh
One Electron Energy -20242.41181004 Eh
Two Electron Energy 9305.49093651 Eh
Potential Energy -5055.28885073 Eh
Kinetic Energy 2483.45810661 Eh
Virial Ratio 2.03558451
MP2 Energy -2576.03839223 Eh
Dispersion correction -0.100833422 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 48.75459 -46.80554 1.94905
y 104.45243 -101.14877 3.30366
z -21.17786 20.13272 -1.04513
μ [Debye] 10.10513

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2571.83074413 Eh
CPCM Dielectric -0.01976051 Eh
Nuclear Repulsion 8365.09012941 Eh
MP2 Energy -2576.03839223 Eh
Dispersion correction -0.100833422 Eh

Report data Creative Commons License
This HTML file Creative Commons License