Title: /3m-cyjohnphos/3m-cyjohnphos-6ome01-rxt/3m-cyjohnphos-6ome01-rxt-orcasp 3m_cyjohnphos_6ome01_rxt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5452
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C35H44BO5PPd
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 P27 2.234407
Pd1 O2 1.991154
Pd1 O8 2.105015
Pd1 O4 2.144796
O2 H3 0.978787
O4 B7 1.553114
O4 H6 0.978902
O5 B7 1.430663
O5 H25 0.971254
B7 O8 1.553676
B7 C9 1.609478
O8 H26 0.983055
C9 C10 1.394877
C9 C11 1.429275
C10 C14 1.423561
C10 H21 1.102193
C11 H19 1.103192
C11 C12 1.388527
C12 C13 1.426047
C12 H20 1.102142
C13 C18 1.427195
C13 C14 1.441154
C14 C15 1.428496
C15 H23 1.101512
C15 C16 1.381440
C16 C17 1.429083
C16 H24 1.099750
C17 O83 1.363811
C17 C18 1.393225
C18 H22 1.098689
P27 C28 1.852882
P27 C66 1.865622
P27 C49 1.866982
C28 C37 1.425329
C28 C29 1.414807
C29 H36 1.099071
C29 C30 1.399813
C30 C32 1.402019
C30 H31 1.100282
C32 C34 1.398679
C32 H33 1.100458
C34 H35 1.100471
C34 C37 1.415024
C37 C38 1.490732
C38 C47 1.411239
C38 C39 1.415188
C39 H40 1.101184
C39 C41 1.404237
C41 H42 1.099740
C41 C43 1.405755
C43 C45 1.402647
C43 H44 1.100499
C45 H46 1.100288
C45 C47 1.405402
C47 H48 1.097214
C49 C63 1.542086
C49 C50 1.539837
C49 H62 1.113952
C50 H61 1.110481
C50 C51 1.534807
C50 H60 1.109844
C51 C54 1.532520
C51 H53 1.114573
C51 H52 1.110255
C54 H56 1.110441
C54 C57 1.532792
C54 H55 1.110315
C57 H58 1.114306
C57 C63 1.534802
C57 H59 1.109999
C63 H64 1.112178
C63 H65 1.110300
C66 C80 1.537227
C66 H79 1.113173
C66 C67 1.539297
C67 H78 1.113723
C67 C68 1.535038
C67 H77 1.107011
C68 H69 1.110248
C68 C71 1.532665
C68 H70 1.112434
C71 H73 1.113766
C71 H72 1.110265
C71 C74 1.532971
C74 C80 1.536981
C74 H76 1.110388
C74 H75 1.112878
C80 H82 1.109425
C80 H81 1.111938
O83 C84 1.412659
C84 H87 1.113944
C84 H86 1.113812
C84 H85 1.106007

Solvation input

CPCM Dielectric -0.01789097Eh

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

Total SCF energy

Value Units
Total Energy -2224.65651254 Eh
Nuclear Repulsion 6173.53930320 Eh
Electronic Energy -8398.19581573 Eh
One Electron Energy -15392.42827863 Eh
Two Electron Energy 6994.23246290 Eh
Potential Energy -4362.22531459 Eh
Kinetic Energy 2137.56880206 Eh
Virial Ratio 2.04074148
MP2 Energy -2228.21547792 Eh
Dispersion correction -0.083353912 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x -36.79863 38.58039 1.78176
y -74.40072 73.92272 -0.47800
z 90.09872 -88.29952 1.79920
μ [Debye] 6.54988

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2224.65651254 Eh
CPCM Dielectric -0.01789097 Eh
Nuclear Repulsion 6173.5393032 Eh
MP2 Energy -2228.21547792 Eh
Dispersion correction -0.083353912 Eh

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