GENERAL INFO

Title: /3f-davephos/3f-davephos-05-c2 3f-davephos-05-c2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1231
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 2.165716
Pd1 C9 1.981843
Pd1 P28 2.258306
Pd1 O7 2.203305
O2 H3 0.976334
O2 B4 1.553172
B4 O5 1.438045
B4 O6 1.436086
B4 O7 1.531439
O5 H27 0.971578
O6 H26 0.972053
O7 H8 0.979357
C9 C11 1.431857
C9 C10 1.392309
C10 H21 1.100468
C10 C14 1.428083
C11 H19 1.100012
C11 C12 1.387940
C12 C13 1.425859
C12 H20 1.102158
C13 C18 1.425383
C13 C14 1.442681
C14 C15 1.426788
C15 H24 1.101782
C15 C16 1.387331
C16 H25 1.100836
C16 C17 1.421688
C17 C18 1.387729
C17 H22 1.100588
C18 H23 1.101662
P28 C46 1.878651
P28 C29 1.877982
P28 C63 1.857032
C29 C43 1.540090
C29 H42 1.113427
C29 C30 1.541778
C30 C31 1.534109
C30 H40 1.110706
C30 H41 1.113693
C31 C34 1.532778
C31 H33 1.114157
C31 H32 1.110262
C34 H35 1.110235
C34 C37 1.532811
C34 H36 1.112670
C37 C43 1.534861
C37 H39 1.110225
C37 H38 1.114482
C43 H44 1.110613
C43 H45 1.109390
C46 C60 1.538490
C46 C47 1.538036
C46 H59 1.111307
C47 H58 1.111508
C47 H57 1.108892
C47 C48 1.537975
C48 H49 1.110329
C48 H50 1.112959
C48 C51 1.533702
C51 H53 1.113709
C51 H52 1.110082
C51 C54 1.533277
C54 H56 1.110135
C54 H55 1.112358
C54 C60 1.534609
C60 H61 1.112500
C60 H62 1.107526
C63 C64 1.416014
C63 C72 1.423794
C64 C65 1.398489
C64 H71 1.099057
C65 H66 1.100360
C65 C67 1.404219
C67 C69 1.396858
C67 H68 1.100601
C69 H70 1.099337
C69 C72 1.416037
C72 C73 1.490514
C73 C74 1.407378
C73 C82 1.435049
C74 C76 1.404291
C74 H75 1.099274
C76 C78 1.399398
C76 H77 1.099534
C78 C80 1.401872
C78 H79 1.100599
C80 H81 1.097448
C80 C82 1.419811
C82 N83 1.405923
N83 C88 1.457762
N83 C84 1.449020
C84 H87 1.109269
C84 H86 1.107272
C84 H85 1.119153
C88 H90 1.115946
C88 H91 1.100220
C88 H89 1.110291

Solvation input

CPCM Dielectric -0.01802636Eh

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 -2243.99839068 Eh
Nuclear Repulsion 6588.30434138 Eh
Electronic Energy -8832.30273206 Eh
One Electron Energy -16244.55576107 Eh
Two Electron Energy 7412.25302901 Eh
Potential Energy -4400.77288362 Eh
Kinetic Energy 2156.77449294 Eh
Virial Ratio 2.04044183
MP2 Energy -2247.64026167 Eh
Dispersion correction -0.089753916 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.66467 -1.22938 0.43529
y -100.23981 97.91708 -2.32273
z 21.32274 -20.34344 0.97930
μ [Debye] 6.50204

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2243.99839068 Eh
CPCM Dielectric -0.01802636 Eh
Nuclear Repulsion 6588.30434138 Eh
MP2 Energy -2247.64026167 Eh
Dispersion correction -0.089753916 Eh

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