GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6omee18-ts-et2-et3/3e-pcy3-6omee18-ts-et2-et3-orcasp 3e_pcy3_6omee18_ts_et2_et3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5680
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C35H58BO6PPd
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 C30 2.009023
Pd1 O2 1.988998
Pd1 P46 2.393697
O2 H3 0.979092
O4 H6 0.991101
O4 H5 0.993430
O7 B9 1.365478
O7 H8 0.990348
B9 O15 1.370355
B9 O25 1.398013
H10 C11 1.107273
C11 H13 1.107673
C11 C17 1.533032
C11 H12 1.107225
H14 C16 1.108198
O15 C17 1.453689
C16 H20 1.107605
C16 H18 1.105134
C16 C17 1.526336
C17 C23 1.594674
H19 C22 1.108137
H21 C22 1.107796
C22 C23 1.526311
C22 H27 1.105124
C23 O25 1.460323
C23 C26 1.528536
H24 C26 1.106914
C26 H29 1.107781
C26 H28 1.103838
C30 C31 1.395333
C30 C32 1.430624
C31 H42 1.103666
C31 C35 1.428010
C32 C33 1.389691
C32 H40 1.101434
C33 C34 1.426538
C33 H41 1.102360
C34 C39 1.426929
C34 C35 1.441457
C35 C36 1.428289
C36 H44 1.101462
C36 C37 1.381356
C37 H45 1.099755
C37 C38 1.428569
C38 C39 1.393393
C38 O98 1.363055
C39 H43 1.098716
P46 C64 1.861345
P46 C81 1.874279
P46 C47 1.879784
C47 H60 1.115579
C47 C48 1.540621
C47 C61 1.539790
C48 H59 1.107690
C48 C49 1.534680
C48 H58 1.111920
C49 H50 1.110311
C49 H51 1.113363
C49 C52 1.533320
C52 C55 1.533546
C52 H54 1.113718
C52 H53 1.110387
C55 H57 1.113447
C55 H56 1.110495
C55 C61 1.537061
C61 H63 1.108614
C61 H62 1.111146
C64 H80 1.114323
C64 C77 1.536268
C64 C65 1.541346
C65 C67 1.534613
C65 H66 1.110838
C65 H76 1.110040
C67 H68 1.110445
C67 C69 1.534839
C67 H75 1.112848
C69 C72 1.534486
C69 H71 1.110418
C69 H70 1.113956
C72 H73 1.110602
C72 C77 1.536801
C72 H74 1.113205
C77 H79 1.110215
C77 H78 1.112476
C81 H82 1.113740
C81 C83 1.543270
C81 C95 1.541050
C83 H85 1.113404
C83 H84 1.110005
C83 C86 1.533538
C86 H87 1.114022
C86 H88 1.110274
C86 C89 1.532420
C89 H94 1.110477
C89 H93 1.113187
C89 C90 1.532632
C90 H91 1.114349
C90 H92 1.110381
C90 C95 1.534893
C95 H96 1.109758
C95 H97 1.112458
O98 C99 1.413124
C99 H100 1.105896
C99 H102 1.113661
C99 H101 1.113922

Solvation input

CPCM Dielectric -0.01553425Eh

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 -2307.99073396 Eh
Nuclear Repulsion 6567.76002332 Eh
Electronic Energy -8875.75075728 Eh
One Electron Energy -16292.82063348 Eh
Two Electron Energy 7417.06987621 Eh
Potential Energy -4528.67939846 Eh
Kinetic Energy 2220.68866450 Eh
Virial Ratio 2.03931306
MP2 Energy -2311.76349718 Eh
Dispersion correction -0.083589570 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.37749 -16.03869 0.33880
y -52.73263 51.12091 -1.61172
z 15.39070 -14.28909 1.10161
μ [Debye] 5.03634

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2307.99073396 Eh
CPCM Dielectric -0.01553425 Eh
Nuclear Repulsion 6567.76002332 Eh
MP2 Energy -2311.76349718 Eh
Dispersion correction -0.083589570 Eh

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