GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6omee03-ec1/3t-tbujohnphos-6omee03-ec1-orcasp 3t_tbujohnphos_6omee03_ec1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5258
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 2.136994
Pd1 O2 2.006839
Pd1 C75 2.395405
Pd1 P27 2.289392
O2 H3 0.980230
H4 C8 1.108630
H5 C7 1.109367
H6 C7 1.108245
C7 C14 1.529703
C7 H11 1.105655
C8 C13 1.539246
C8 H10 1.108437
C8 H9 1.108533
H12 C15 1.109403
C13 C15 1.529267
C13 O23 1.431921
C13 C14 1.583470
C14 C22 1.539873
C14 O18 1.428812
C15 H24 1.109129
C15 H16 1.106263
O17 H19 0.978248
O17 B21 1.544073
O18 B21 1.447024
H20 C22 1.108607
B21 O23 1.468856
B21 C75 1.656520
C22 H25 1.107668
C22 H26 1.107046
P27 C29 1.878731
P27 C28 1.928434
P27 C30 1.911022
C28 C36 1.536174
C28 C35 1.539007
C28 C34 1.540659
C29 C55 1.426146
C29 C59 1.420288
C30 C31 1.545747
C30 C33 1.534826
C30 C32 1.535504
C31 H40 1.103780
C31 H42 1.110404
C31 H41 1.108465
C32 H45 1.110352
C32 H44 1.101867
C32 H43 1.105462
C33 H39 1.101738
C33 H38 1.110580
C33 H37 1.106639
C34 H54 1.110796
C34 H52 1.107019
C34 H53 1.105771
C35 H48 1.110771
C35 H46 1.106319
C35 H47 1.106706
C36 H49 1.110827
C36 H51 1.107204
C36 H50 1.105798
C55 C56 1.416387
C55 C60 1.498903
C56 C57 1.399213
C56 H61 1.100605
C57 H63 1.100579
C57 C58 1.400314
C58 C59 1.399075
C58 H64 1.100328
C59 H62 1.103851
C60 C69 1.410576
C60 C65 1.411088
C65 C66 1.403419
C65 H72 1.098802
C66 H73 1.100611
C66 C67 1.403778
C67 C68 1.403517
C67 H70 1.100489
C68 H71 1.101099
C68 C69 1.402759
C69 H74 1.099245
C75 C76 1.402253
C75 C77 1.446551
C76 H87 1.098590
C76 C80 1.423159
C77 C78 1.381008
C77 H85 1.101241
C78 C79 1.435538
C78 H86 1.101629
C79 C84 1.413997
C79 C80 1.443187
C80 C81 1.420154
C81 H89 1.100778
C81 C82 1.389812
C82 H90 1.097935
C82 C83 1.425992
C83 O91 1.361242
C83 C84 1.399960
C84 H88 1.099983
O91 C92 1.415209
C92 H95 1.113893
C92 H93 1.105765
C92 H94 1.112952

Solvation input

CPCM Dielectric -0.01795352Eh

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 -2304.10886124 Eh
Nuclear Repulsion 6915.88013983 Eh
Electronic Energy -9219.98900108 Eh
One Electron Energy -16980.72525895 Eh
Two Electron Energy 7760.73625788 Eh
Potential Energy -4520.74529563 Eh
Kinetic Energy 2216.63643439 Eh
Virial Ratio 2.03946178
MP2 Energy -2307.86108584 Eh
Dispersion correction -0.093159310 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -77.78033 73.96215 -3.81818
y 93.49264 -92.50713 0.98551
z 72.26573 -70.91032 1.35541
μ [Debye] 10.59868

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2304.10886124 Eh
CPCM Dielectric -0.01795352 Eh
Nuclear Repulsion 6915.88013983 Eh
MP2 Energy -2307.86108584 Eh
Dispersion correction -0.093159310 Eh

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