GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6omee19-et3-bpinoh/3m-cyjohnphos-6omee19-et3-bpinoh-orcasp 3m_cyjohnphos_6omee19_et3_bpinoh
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5380
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H56BO6PPd
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 O4 2.200305
Pd1 C30 2.009915
Pd1 O2 2.017786
Pd1 P46 2.410175
O2 H3 0.978525
O4 H5 0.989880
O4 H6 0.983046
O7 B9 1.347769
O7 H8 1.036249
B9 O15 1.400787
B9 O25 1.391441
H10 C11 1.107929
C11 H12 1.107923
C11 C17 1.534905
C11 H13 1.107954
H14 C16 1.106116
O15 C17 1.444567
C16 C17 1.527567
C16 H20 1.108693
C16 H18 1.107677
C17 C23 1.586462
H19 C22 1.105356
H21 C22 1.108791
C22 C23 1.526880
C22 H27 1.107959
C23 O25 1.444011
C23 C26 1.534366
H24 C26 1.107806
C26 H28 1.107342
C26 H29 1.107371
C30 C31 1.392474
C30 C32 1.433823
C31 H42 1.102727
C31 C35 1.429263
C32 H40 1.102636
C32 C33 1.388441
C33 H41 1.102286
C33 C34 1.428183
C34 C39 1.418744
C34 C35 1.444758
C35 C36 1.422671
C36 C37 1.388445
C36 H44 1.101643
C37 H45 1.098257
C37 C38 1.426811
C38 C39 1.395234
C38 O102 1.364624
C39 H43 1.100110
P46 C81 1.860248
P46 C64 1.869060
P46 C47 1.875231
C47 C48 1.540220
C47 C61 1.539558
C47 H60 1.113297
C48 C49 1.534773
C48 H59 1.109139
C48 H58 1.112976
C49 H51 1.113772
C49 C52 1.532382
C49 H50 1.109896
C52 C55 1.533225
C52 H53 1.110383
C52 H54 1.113747
C55 H56 1.110514
C55 H57 1.113761
C55 C61 1.534690
C61 H62 1.110487
C61 H63 1.110132
C64 H65 1.112784
C64 C78 1.535948
C64 C66 1.539395
C66 C69 1.535876
C66 H68 1.114617
C66 H67 1.107813
C69 H71 1.110463
C69 H70 1.112036
C69 C72 1.533290
C72 H76 1.114163
C72 C73 1.533714
C72 H77 1.110403
C73 H74 1.112276
C73 C78 1.537848
C73 H75 1.110689
C78 H79 1.110222
C78 H80 1.112202
C81 C82 1.414085
C81 C90 1.424657
C82 C84 1.400298
C82 H83 1.098646
C84 C86 1.402348
C84 H85 1.100491
C86 C87 1.398806
C86 H89 1.100514
C87 C90 1.414885
C87 H88 1.100673
C90 C91 1.489390
C91 C92 1.411949
C91 C100 1.416366
C92 C93 1.403361
C92 H99 1.097705
C93 C95 1.402713
C93 H94 1.099862
C95 C97 1.404727
C95 H96 1.099991
C97 C100 1.407619
C97 H98 1.100867
C100 H101 1.101595
O102 C103 1.413091
C103 H105 1.113823
C103 H106 1.106101
C103 H104 1.113691

Solvation input

CPCM Dielectric -0.02020725Eh

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 -2534.79441035 Eh
Nuclear Repulsion 7817.37042503 Eh
Electronic Energy -10352.16483538 Eh
One Electron Energy -19095.09735610 Eh
Two Electron Energy 8742.93252072 Eh
Potential Energy -4981.23601286 Eh
Kinetic Energy 2446.44160251 Eh
Virial Ratio 2.03611482
MP2 Energy -2538.94291112 Eh
Dispersion correction -0.095652862 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -26.22655 27.66234 1.43579
y 76.61656 -78.12306 -1.50650
z 16.95330 -19.20978 -2.25648
μ [Debye] 7.80242

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2534.79441035 Eh
CPCM Dielectric -0.02020725 Eh
Nuclear Repulsion 7817.37042503 Eh
MP2 Energy -2538.94291112 Eh
Dispersion correction -0.095652862 Eh

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