Title: /3c-phdavephos/3c-phdavephos-14-ts-t1-t2 3c-phdavephos-14-ts-t1-t2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1395
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C36H35BNO4PPd
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 C9 2.163095
Pd1 O2 1.991207
Pd1 O4 2.085134
Pd1 P28 2.306121
O2 H3 0.978736
O4 B7 1.506897
O4 H6 0.983349
O5 H27 0.972232
O5 B7 1.413033
B7 C9 1.918752
B7 O8 1.415251
O8 H26 0.974026
C9 C11 1.438976
C9 C10 1.403087
C10 C14 1.423254
C10 H21 1.100856
C11 H19 1.100748
C11 C12 1.384317
C12 C13 1.429943
C12 H20 1.102044
C13 C18 1.423697
C13 C14 1.443710
C14 C15 1.426602
C15 H24 1.101520
C15 C16 1.386943
C16 H25 1.100568
C16 C17 1.421529
C17 C18 1.388865
C17 H22 1.100786
C18 H23 1.101411
P28 C29 1.835999
P28 C40 1.853244
P28 C51 1.848824
C29 C30 1.412757
C29 C38 1.410301
C30 C32 1.403744
C30 H31 1.104901
C32 C34 1.404033
C32 H33 1.100942
C34 C36 1.404464
C34 H35 1.100828
C36 C38 1.403384
C36 H37 1.100889
C38 H39 1.099307
C40 C49 1.407733
C40 C41 1.414738
C41 C43 1.400994
C41 H42 1.100862
C43 H44 1.100665
C43 C45 1.406325
C45 C47 1.402310
C45 H46 1.100612
C47 H48 1.100798
C47 C49 1.405494
C49 H50 1.099733
C51 C60 1.423353
C51 C52 1.412042
C52 C53 1.401017
C52 H59 1.100443
C53 H54 1.100256
C53 C55 1.402039
C55 C57 1.399866
C55 H56 1.100544
C57 C60 1.414982
C57 H58 1.100494
C60 C61 1.488860
C61 C62 1.411946
C61 C70 1.428645
C62 H63 1.101230
C62 C64 1.403516
C64 C66 1.402851
C64 H65 1.099361
C66 C68 1.399984
C66 H67 1.100771
C68 C70 1.416260
C68 H69 1.097050
C70 N71 1.409438
N71 C72 1.455939
N71 C76 1.458947
C72 H75 1.107034
C72 H74 1.118160
C72 H73 1.110053
C76 H79 1.104897
C76 H78 1.108141
C76 H77 1.117614

Solvation input

CPCM Dielectric -0.01925085Eh

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
N 1.8900

Total SCF energy

Value Units
Total Energy -2236.81985608 Eh
Nuclear Repulsion 6210.86160924 Eh
Electronic Energy -8447.68146532 Eh
One Electron Energy -15481.82952914 Eh
Two Electron Energy 7034.14806382 Eh
Potential Energy -4386.46630260 Eh
Kinetic Energy 2149.64644653 Eh
Virial Ratio 2.04055244
MP2 Energy -2240.36413974 Eh
Dispersion correction -0.084710686 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 26.59262 -25.42679 1.16583
y 2.46737 -2.07820 0.38917
z 54.50696 -52.60292 1.90404
μ [Debye] 5.76041

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2236.81985608 Eh
CPCM Dielectric -0.01925085 Eh
Nuclear Repulsion 6210.86160924 Eh
MP2 Energy -2240.36413974 Eh
Dispersion correction -0.084710686 Eh

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