GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6omee12-etrxt/3t-tbujohnphos-6omee12-etrxt-orcasp 3t_tbujohnphos_6omee12_etrxt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5246
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 O17 2.124262
Pd1 O23 2.184568
Pd1 P27 2.264668
Pd1 O2 1.989957
O2 H3 0.981267
H4 C8 1.104043
H5 C7 1.108462
H6 C7 1.109748
C7 H11 1.108041
C7 C14 1.541956
C8 C13 1.523764
C8 H9 1.106336
C8 H10 1.108941
H12 C15 1.107479
C13 C15 1.534532
C13 O23 1.458561
C13 C14 1.579733
C14 C22 1.530452
C14 O18 1.432038
C15 H16 1.106337
C15 H24 1.107479
O17 B21 1.575547
O17 H19 0.976862
O18 B21 1.442169
H20 C22 1.104987
B21 C75 1.605630
B21 O23 1.525193
C22 H25 1.108931
C22 H26 1.108066
P27 C30 1.924576
P27 C28 1.942725
P27 C29 1.856425
C28 C35 1.542610
C28 C34 1.541072
C28 C36 1.538300
C29 C55 1.424289
C29 C59 1.416117
C30 C32 1.541219
C30 C33 1.538348
C30 C31 1.540497
C31 H40 1.106831
C31 H42 1.110042
C31 H41 1.106174
C32 H43 1.110804
C32 H44 1.106218
C32 H45 1.108571
C33 H38 1.104216
C33 H39 1.110893
C33 H37 1.106274
C34 H53 1.106472
C34 H52 1.110898
C34 H54 1.107886
C35 H48 1.105735
C35 H47 1.110759
C35 H46 1.107251
C36 H50 1.106239
C36 H51 1.110645
C36 H49 1.106406
C55 C56 1.416400
C55 C60 1.489554
C56 H61 1.100220
C56 C57 1.397528
C57 C58 1.401315
C57 H63 1.100479
C58 H64 1.100254
C58 C59 1.398835
C59 H62 1.095957
C60 C65 1.413170
C60 C69 1.410357
C65 C66 1.404326
C65 H72 1.101123
C66 H73 1.100774
C66 C67 1.403408
C67 C68 1.402657
C67 H70 1.099939
C68 C69 1.402187
C68 H71 1.098487
C69 H74 1.096887
C75 C77 1.431059
C75 C76 1.391815
C76 H87 1.100741
C76 C80 1.425357
C77 C78 1.386518
C77 H85 1.101700
C78 C79 1.428835
C78 H86 1.101918
C79 C84 1.419096
C79 C80 1.444462
C80 C81 1.423200
C81 C82 1.388679
C81 H89 1.101977
C82 H90 1.098214
C82 C83 1.426887
C83 O91 1.366254
C83 C84 1.395081
C84 H88 1.100225
O91 C92 1.412116
C92 H93 1.113949
C92 H95 1.106292
C92 H94 1.114021

Solvation input

CPCM Dielectric -0.02043746Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2304.13426798 Eh
Nuclear Repulsion 6764.91745936 Eh
Electronic Energy -9069.05172734 Eh
One Electron Energy -16679.77296205 Eh
Two Electron Energy 7610.72123471 Eh
Potential Energy -4520.73608460 Eh
Kinetic Energy 2216.60181662 Eh
Virial Ratio 2.03948948
MP2 Energy -2307.8796899 Eh
Dispersion correction -0.091508028 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.46257 -17.00296 -2.54039
y 61.93957 -63.11813 -1.17856
z 4.11482 -4.85532 -0.74050
μ [Debye] 7.36284

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2304.13426798 Eh
CPCM Dielectric -0.02043746 Eh
Nuclear Repulsion 6764.91745936 Eh
MP2 Energy -2307.8796899 Eh
Dispersion correction -0.091508028 Eh

Report data Creative Commons License
This HTML file Creative Commons License