GENERAL INFO

Title: /3k-tbujohnphos/3k-tbujohnphos-51-tl-ref 3k-tbujohnphos-51-tl-ref-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1007
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C40H56O2P2Pd
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 O2 2.059473
Pd1 P6 2.383401
Pd1 O4 2.054381
Pd1 P7 2.441080
O2 H3 0.976396
O4 H5 0.977145
P6 C8 1.930331
P6 C42 1.956036
P6 C21 1.872351
P7 C55 1.928901
P7 C89 1.941873
P7 C68 1.874990
C8 C13 1.538169
C8 C17 1.536795
C8 C9 1.540465
C9 H11 1.110492
C9 H10 1.107662
C9 H12 1.108764
C13 H15 1.111864
C13 H14 1.110845
C13 H16 1.106453
C17 H20 1.104472
C17 H18 1.111470
C17 H19 1.106765
C21 C22 1.422405
C21 C40 1.417203
C22 C23 1.495281
C22 C34 1.418421
C23 C32 1.413661
C23 C24 1.410243
C24 H31 1.097520
C24 C25 1.401369
C25 C27 1.403477
C25 H26 1.100459
C27 C29 1.402730
C27 H28 1.100342
C29 C32 1.402854
C29 H30 1.100500
C32 H33 1.101194
C34 C36 1.396809
C34 H35 1.100282
C36 H39 1.100439
C36 C37 1.400111
C37 H38 1.100374
C37 C40 1.398380
C40 H41 1.094721
C42 C51 1.538886
C42 C43 1.537462
C42 C47 1.540079
C43 H46 1.110217
C43 H45 1.103322
C43 H44 1.104889
C47 H50 1.106146
C47 H48 1.107473
C47 H49 1.111183
C51 H54 1.106596
C51 H52 1.106274
C51 H53 1.110796
C55 C56 1.536019
C55 C64 1.539598
C55 C60 1.542513
C56 H57 1.106070
C56 H59 1.105864
C56 H58 1.111309
C60 H63 1.106403
C60 H62 1.111352
C60 H61 1.109298
C64 H65 1.111345
C64 H66 1.106314
C64 H67 1.107136
C68 C77 1.423441
C68 C69 1.417264
C69 C71 1.397622
C69 H70 1.092849
C71 C73 1.399581
C71 H72 1.100413
C73 C75 1.395957
C73 H74 1.100541
C75 H76 1.100063
C75 C77 1.420811
C77 C78 1.496109
C78 C87 1.410086
C78 C79 1.412970
C79 H80 1.101201
C79 C81 1.402184
C81 H82 1.100826
C81 C83 1.403979
C83 H84 1.100867
C83 C85 1.403892
C85 C87 1.403346
C85 H86 1.100166
C87 H88 1.098777
C89 C90 1.540905
C89 C98 1.537305
C89 C94 1.540507
C90 H92 1.105951
C90 H91 1.106005
C90 H93 1.111262
C94 H95 1.106274
C94 H96 1.109595
C94 H97 1.111634
C98 H101 1.110910
C98 H100 1.107066
C98 H99 1.104953

Solvation input

CPCM Dielectric -0.01627061Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2512.60400278 Eh
Nuclear Repulsion 7285.05338699 Eh
Electronic Energy -9797.65738977 Eh
One Electron Energy -18006.33899797 Eh
Two Electron Energy 8208.68160820 Eh
Potential Energy -4937.53670400 Eh
Kinetic Energy 2424.93270123 Eh
Virial Ratio 2.03615412
MP2 Energy -2516.33078474 Eh
Dispersion correction -0.104710772 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.86273 5.49439 -0.36834
y 12.42639 -13.40049 -0.97409
z -8.20296 8.08581 -0.11715
μ [Debye] 2.66375

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2512.60400278 Eh
CPCM Dielectric -0.01627061 Eh
Nuclear Repulsion 7285.05338699 Eh
MP2 Energy -2516.33078474 Eh
Dispersion correction -0.104710772 Eh

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