GENERAL INFO

Title: /3o-davephos/3o-davephos-14-ts-t1-t2/3o-davephos-14-ts-t1-t2-orcasp 3o-davephos-14-ts-t1-t2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4126
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C36H47BNO4PPd
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 1.988264
Pd1 C9 2.159502
Pd1 O4 2.106925
Pd1 P28 2.313336
O2 H3 0.977565
O4 H6 0.983537
O4 B7 1.486015
O5 B7 1.422209
O5 H27 0.971506
B7 O8 1.424286
O8 H26 0.971809
C9 C10 1.402013
C9 C11 1.439371
C10 C14 1.424781
C10 H21 1.102360
C11 H19 1.100442
C11 C12 1.384503
C12 C13 1.428927
C12 H20 1.102171
C13 C18 1.424113
C13 C14 1.444500
C14 C15 1.427014
C15 C16 1.387032
C15 H24 1.101414
C16 C17 1.421535
C16 H25 1.100621
C17 H22 1.100769
C17 C18 1.388547
C18 H23 1.101484
P28 C63 1.853809
P28 C29 1.873827
P28 C46 1.865415
C29 H42 1.113704
C29 C43 1.540712
C29 C30 1.541971
C30 H41 1.112847
C30 H40 1.109667
C30 C31 1.533945
C31 H32 1.110323
C31 H33 1.114249
C31 C34 1.532926
C34 H36 1.112317
C34 H35 1.110376
C34 C37 1.533017
C37 C43 1.534583
C37 H38 1.114284
C37 H39 1.110385
C43 H45 1.109716
C43 H44 1.110398
C46 H59 1.113507
C46 C60 1.538821
C46 C47 1.535841
C47 H58 1.111854
C47 H57 1.109888
C47 C48 1.537156
C48 C51 1.533402
C48 H50 1.112897
C48 H49 1.110566
C51 H52 1.110427
C51 C54 1.533013
C51 H53 1.113842
C54 H56 1.110378
C54 H55 1.112380
C54 C60 1.535057
C60 H62 1.107335
C60 H61 1.114209
C63 C64 1.416108
C63 C72 1.423419
C64 C65 1.398888
C64 H71 1.098815
C65 C67 1.404127
C65 H66 1.100455
C67 H68 1.100656
C67 C69 1.397203
C69 C72 1.415473
C69 H70 1.099386
C72 C73 1.490718
C73 C82 1.435134
C73 C74 1.406585
C74 H75 1.097496
C74 C76 1.403515
C76 C78 1.399317
C76 H77 1.099070
C78 H79 1.100933
C78 C80 1.403558
C80 H81 1.097783
C80 C82 1.420366
C82 N83 1.404383
N83 C84 1.448266
N83 C88 1.457794
C84 H85 1.109345
C84 H86 1.119380
C84 H87 1.107351
C88 H89 1.100560
C88 H90 1.110439
C88 H91 1.116019

Solvation input

CPCM Dielectric -0.01640592Eh

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 -2243.93646051 Eh
Nuclear Repulsion 6513.58912917 Eh
Electronic Energy -8757.52558968 Eh
One Electron Energy -16095.93773445 Eh
Two Electron Energy 7338.41214477 Eh
Potential Energy -4400.62783151 Eh
Kinetic Energy 2156.69137100 Eh
Virial Ratio 2.04045321
MP2 Energy -2247.57654586 Eh
Dispersion correction -0.087500640 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 55.21241 -54.00658 1.20583
y -32.41228 32.42963 0.01734
z 3.78554 -3.61769 0.16785
μ [Debye] 3.09484

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2243.93646051 Eh
CPCM Dielectric -0.01640592 Eh
Nuclear Repulsion 6513.58912917 Eh
MP2 Energy -2247.57654586 Eh
Dispersion correction -0.087500640 Eh

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