GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cne05-ec2/3e-pcy3-6cne05-ec2-orcasp 3e_pcy3_6cne05_ec2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5774
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C35H53BNO4PPd
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 2.175187
Pd1 O25 2.195612
Pd1 C79 1.974198
Pd1 P27 2.242485
O2 B4 1.532542
O2 H3 0.975007
B4 O10 1.430411
B4 O20 1.449111
B4 O25 1.538956
H5 C6 1.108256
C6 H7 1.108144
C6 H8 1.107380
C6 C12 1.539327
H9 C11 1.108251
O10 C12 1.435767
C11 H13 1.109063
C11 C12 1.527905
C11 H15 1.105577
C12 C18 1.583194
H14 C17 1.105936
H16 C17 1.109071
C17 C18 1.528524
C17 H22 1.108766
C18 O20 1.435730
C18 C21 1.538032
H19 C21 1.108400
C21 H24 1.108399
C21 H23 1.108277
O25 H26 0.976682
P27 C44 1.863875
P27 C36 1.865289
P27 C62 1.872089
C28 H43 1.112918
C28 C39 1.534154
C28 H42 1.109996
C28 C29 1.533836
C29 H31 1.109872
C29 C30 1.534020
C29 H32 1.113652
C30 H35 1.110135
C30 C33 1.537953
C30 H34 1.113158
C33 H37 1.108615
C33 H38 1.111072
C33 C36 1.539523
C36 C39 1.539644
C36 H76 1.113159
C39 H40 1.108005
C39 H41 1.112304
C44 H78 1.114133
C44 C55 1.541048
C44 C45 1.538252
C45 H47 1.109831
C45 H48 1.111882
C45 C46 1.536701
C46 C49 1.534004
C46 H51 1.110089
C46 H50 1.113099
C49 H53 1.109897
C49 H54 1.113546
C49 C52 1.534520
C52 H56 1.113399
C52 H57 1.109926
C52 C55 1.534802
C55 H59 1.110112
C55 H58 1.111145
C60 C61 1.534150
C60 H74 1.110159
C60 H75 1.113826
C60 C69 1.532278
C61 H64 1.112838
C61 C62 1.541902
C61 H63 1.110096
C62 C65 1.541166
C62 H77 1.114388
C65 H68 1.110309
C65 H67 1.109381
C65 C66 1.535472
C66 H70 1.114120
C66 H71 1.110374
C66 C69 1.532714
C69 H72 1.110070
C69 H73 1.111557
C79 C81 1.432813
C79 C80 1.395520
C80 C84 1.425580
C80 H91 1.100604
C81 C82 1.386817
C81 H89 1.101302
C82 H90 1.101634
C82 C83 1.426869
C83 C88 1.419319
C83 C84 1.443348
C84 C85 1.427893
C85 C86 1.382621
C85 H93 1.101156
C86 C87 1.432774
C86 H94 1.099187
C87 C95 1.433065
C87 C88 1.398960
C88 H92 1.100199
C95 N96 1.174865

Solvation input

CPCM Dielectric -0.01848486Eh

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 -2209.57231315 Eh
Nuclear Repulsion 6289.53953078 Eh
Electronic Energy -8499.11184392 Eh
One Electron Energy -15597.18887316 Eh
Two Electron Energy 7098.07702924 Eh
Potential Energy -4331.95946735 Eh
Kinetic Energy 2122.38715420 Eh
Virial Ratio 2.04107882
MP2 Energy -2213.18818652 Eh
Dispersion correction -0.083426870 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.37359 18.52587 0.15228
y -44.12046 40.35174 -3.76872
z -84.29693 83.06079 -1.23614
μ [Debye] 10.08888

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2209.57231315 Eh
CPCM Dielectric -0.01848486 Eh
Nuclear Repulsion 6289.53953078 Eh
MP2 Energy -2213.18818652 Eh
Dispersion correction -0.083426870 Eh

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