GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6omee02-ts-ecrxt-ec1/3t-tbujohnphos-6omee02-ts-ecrxt-ec1-orcasp 3t_tbujohnphos_6omee02_ts_ecrxt_ec1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5260
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C37H50BO5PPd
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 O25 1.993736
Pd1 O15 2.136709
Pd1 P27 2.269565
H2 C6 1.107981
H3 C5 1.105949
H4 C5 1.109262
C5 H9 1.107916
C5 C12 1.529492
C6 H8 1.108845
C6 C11 1.538723
C6 H7 1.107753
H10 C13 1.109367
C11 C13 1.528689
C11 O21 1.437033
C11 C12 1.586256
C12 C20 1.539228
C12 O16 1.427928
C13 H22 1.108695
C13 H14 1.105325
O15 H17 0.977027
O15 B19 1.549008
O16 B19 1.448382
H18 C20 1.108589
B19 C28 1.623145
B19 O21 1.503780
C20 H24 1.107267
C20 H23 1.107338
O25 H26 0.979815
P27 C44 1.883083
P27 C65 1.914852
P27 C78 1.914209
C28 C29 1.397799
C28 C30 1.434734
C29 C33 1.423582
C29 H40 1.100349
C30 H38 1.101441
C30 C31 1.385722
C31 C32 1.431132
C31 H39 1.101866
C32 C33 1.443320
C32 C37 1.417920
C33 C34 1.421472
C34 H42 1.101275
C34 C35 1.389827
C35 H43 1.098236
C35 C36 1.426772
C36 C37 1.396918
C36 O91 1.365845
C37 H41 1.100210
C44 C45 1.430329
C44 C63 1.418123
C45 C52 1.499253
C45 C46 1.415519
C46 H47 1.100485
C46 C48 1.398706
C48 H49 1.100525
C48 C50 1.398234
C50 H51 1.099135
C50 C63 1.399396
C52 C53 1.411163
C52 C61 1.410857
C53 C55 1.402422
C53 H54 1.099934
C55 C57 1.403759
C55 H56 1.101106
C57 H58 1.100487
C57 C59 1.403662
C59 H60 1.100620
C59 C61 1.403425
C61 H62 1.098665
C63 H64 1.100702
C65 C66 1.534345
C65 C70 1.538972
C65 C74 1.541015
C66 H69 1.110905
C66 H68 1.107752
C66 H67 1.106107
C70 H73 1.110763
C70 H72 1.107051
C70 H71 1.107305
C74 H75 1.108071
C74 H76 1.110661
C74 H77 1.107884
C78 C79 1.542560
C78 C83 1.536493
C78 C87 1.538241
C79 H81 1.110529
C79 H82 1.103366
C79 H80 1.104984
C83 H86 1.099914
C83 H85 1.110261
C83 H84 1.107138
C87 H89 1.109834
C87 H90 1.101713
C87 H88 1.107256
O91 C92 1.412620
C92 H93 1.106139
C92 H94 1.113597
C92 H95 1.114723

Solvation input

CPCM Dielectric -0.01890432Eh

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

Total SCF energy

Value Units
Total Energy -2304.10081755 Eh
Nuclear Repulsion 6927.97210650 Eh
Electronic Energy -9232.07292405 Eh
One Electron Energy -17004.76107059 Eh
Two Electron Energy 7772.68814654 Eh
Potential Energy -4520.79579531 Eh
Kinetic Energy 2216.69497776 Eh
Virial Ratio 2.03943070
MP2 Energy -2307.84890264 Eh
Dispersion correction -0.093428350 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -96.34968 93.21070 -3.13898
y 78.51550 -79.27675 -0.76125
z 69.13345 -67.12491 2.00853
μ [Debye] 9.66782

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2304.10081755 Eh
CPCM Dielectric -0.01890432 Eh
Nuclear Repulsion 6927.9721065 Eh
MP2 Energy -2307.84890264 Eh
Dispersion correction -0.093428350 Eh

Report data Creative Commons License
This HTML file Creative Commons License