Title: /3m-cyjohnphos/3m-cyjohnphos-6omee13-ts-etrxt-et1/3m-cyjohnphos-6omee13-ts-etrxt-et1-orcasp 3m_cyjohnphos_6omee13_ts_etrxt_et1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5392
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H54BO5PPd
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 O15 2.119901
Pd1 P27 2.206510
Pd1 O25 1.987545
H2 C6 1.108881
H3 C5 1.107735
H4 C5 1.106292
C5 H9 1.108803
C5 C12 1.539038
C6 H8 1.108381
C6 H7 1.105983
C6 C11 1.528329
H10 C13 1.108238
C11 O21 1.435466
C11 C13 1.537668
C11 C12 1.589949
C12 C20 1.531319
C12 O16 1.428971
C13 H22 1.108038
C13 H14 1.106687
O15 H17 0.981040
O15 B19 1.566127
O16 B19 1.443944
H18 C20 1.109342
B19 C62 1.626470
B19 O21 1.480882
C20 H23 1.108279
C20 H24 1.105215
O25 H26 0.980273
P27 C44 1.861742
P27 C78 1.845340
P27 C36 1.864635
C28 C29 1.534051
C28 H43 1.112556
C28 C39 1.534210
C28 H42 1.109992
C29 H31 1.110191
C29 C30 1.534582
C29 H32 1.113715
C30 H35 1.110410
C30 H34 1.113199
C30 C33 1.537046
C33 H38 1.110265
C33 H37 1.108747
C33 C36 1.538552
C36 H60 1.111665
C36 C39 1.539884
C39 H41 1.111776
C39 H40 1.107008
C44 C55 1.540941
C44 H61 1.112983
C44 C45 1.540135
C45 H48 1.111061
C45 H47 1.108793
C45 C46 1.536676
C46 H50 1.113674
C46 H51 1.110295
C46 C49 1.533894
C49 H53 1.110136
C49 H54 1.113494
C49 C52 1.533205
C52 C55 1.533790
C52 H57 1.108853
C52 H56 1.113700
C55 H58 1.107051
C55 H59 1.109253
C62 C63 1.397365
C62 C64 1.433370
C63 H74 1.102948
C63 C67 1.428046
C64 C65 1.385004
C64 H72 1.101895
C65 H73 1.102156
C65 C66 1.430337
C66 C71 1.417905
C66 C67 1.444095
C67 C68 1.421835
C68 C69 1.390099
C68 H76 1.101904
C69 C70 1.425514
C69 H77 1.098155
C70 C71 1.396694
C70 O99 1.365516
C71 H75 1.100340
C78 C97 1.411483
C78 C79 1.423955
C79 C80 1.491533
C79 C91 1.409543
C80 C81 1.411540
C80 C89 1.409962
C81 C82 1.403817
C81 H88 1.100704
C82 C84 1.405105
C82 H83 1.099139
C84 C86 1.404717
C84 H85 1.100557
C86 H87 1.100486
C86 C89 1.403744
C89 H90 1.100750
C91 H92 1.100606
C91 C93 1.401198
C93 H94 1.100353
C93 C95 1.400790
C95 C97 1.401373
C95 H96 1.100230
C97 H98 1.097246
O99 C100 1.412863
C100 H102 1.113656
C100 H101 1.106156
C100 H103 1.113943

Solvation input

CPCM Dielectric -0.02020427Eh

Parameters:

Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):

Pd 2.0200
H 1.2000
C 1.8500
O 2.2940
B 1.9200
P 2.1200

Total SCF energy

Value Units
Total Energy -2458.50007026 Eh
Nuclear Repulsion 7745.80958995 Eh
Electronic Energy -10204.30966021 Eh
One Electron Energy -18846.39641114 Eh
Two Electron Energy 8642.08675093 Eh
Potential Energy -4828.92672911 Eh
Kinetic Energy 2370.42665885 Eh
Virial Ratio 2.03715509
MP2 Energy -2462.53442826 Eh
Dispersion correction -0.098788569 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x -5.22827 2.35054 -2.87773
y -42.34677 41.39221 -0.95456
z 62.80357 -63.04056 -0.23698
μ [Debye] 7.73002

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2458.50007026 Eh
CPCM Dielectric -0.02020427 Eh
Nuclear Repulsion 7745.80958995 Eh
MP2 Energy -2462.53442826 Eh
Dispersion correction -0.098788569 Eh

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