GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6omee15-ts-et1-et2/3e-pcy3-6omee15-ts-et1-et2-orcasp 3e_pcy3_6omee15_ts_et1_et2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5686
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C35H56BO5PPd
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 C79 2.121096
Pd1 O25 1.981292
Pd1 O15 2.112080
Pd1 P27 2.301442
H2 C6 1.107995
H3 C5 1.108748
H4 C5 1.107979
C5 C12 1.528429
C5 H9 1.105459
C6 C11 1.535849
C6 H7 1.108043
C6 H8 1.107698
H10 C13 1.108096
C11 C13 1.526444
C11 O21 1.446797
C11 C12 1.589971
C12 O16 1.445193
C12 C20 1.534622
C13 H14 1.105404
C13 H22 1.108767
O15 B19 1.471976
O15 H17 0.977312
O16 B19 1.407448
H18 C20 1.107570
B19 O21 1.405655
C20 H24 1.107910
C20 H23 1.105197
O25 H26 0.977983
P27 C44 1.855202
P27 C36 1.868508
P27 C62 1.866055
C28 C29 1.532451
C28 H43 1.113588
C28 H42 1.110448
C28 C39 1.534243
C29 C30 1.532478
C29 H32 1.113208
C29 H31 1.110225
C30 H35 1.110114
C30 C33 1.534378
C30 H34 1.113950
C33 H38 1.112638
C33 H37 1.108930
C33 C36 1.542295
C36 H76 1.114250
C36 C39 1.541959
C39 H41 1.114708
C39 H40 1.110241
C44 H78 1.114779
C44 C55 1.537041
C44 C45 1.540001
C45 C46 1.534351
C45 H48 1.111577
C45 H47 1.108651
C46 H50 1.112601
C46 C49 1.534609
C46 H51 1.110328
C49 H53 1.110437
C49 H54 1.113953
C49 C52 1.534555
C52 C55 1.537084
C52 H56 1.113152
C52 H57 1.110629
C55 H58 1.109994
C55 H59 1.112104
C60 H75 1.113313
C60 C61 1.534008
C60 H74 1.110371
C60 C69 1.534574
C61 H64 1.111082
C61 C62 1.541550
C61 H63 1.108788
C62 H77 1.115341
C62 C65 1.537668
C65 H67 1.109999
C65 C66 1.537310
C65 H68 1.111558
C66 H70 1.113539
C66 H71 1.110511
C66 C69 1.534735
C69 H72 1.110393
C69 H73 1.113648
C79 C81 1.436465
C79 C80 1.400961
C80 C84 1.422211
C80 H91 1.103874
C81 C82 1.385605
C81 H89 1.100886
C82 H90 1.102233
C82 C83 1.429275
C83 C84 1.442390
C83 C88 1.424157
C84 C85 1.428625
C85 H93 1.101368
C85 C86 1.380648
C86 C87 1.428889
C86 H94 1.099608
C87 O95 1.360746
C87 C88 1.395050
C88 H92 1.098574
O95 C96 1.414430
C96 H98 1.113357
C96 H97 1.113385
C96 H99 1.105767

Solvation input

CPCM Dielectric -0.01546683Eh

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 -2231.73007152 Eh
Nuclear Repulsion 6338.55622222 Eh
Electronic Energy -8570.28629375 Eh
One Electron Energy -15730.72455548 Eh
Two Electron Energy 7160.43826173 Eh
Potential Energy -4376.21716173 Eh
Kinetic Energy 2144.48709020 Eh
Virial Ratio 2.04068245
MP2 Energy -2235.3832284 Eh
Dispersion correction -0.082413280 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.55422 2.68869 -0.86553
y -34.61123 34.01911 -0.59212
z -7.38426 6.52213 -0.86214
μ [Debye] 3.45071

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2231.73007152 Eh
CPCM Dielectric -0.01546683 Eh
Nuclear Repulsion 6338.55622222 Eh
MP2 Energy -2235.3832284 Eh
Dispersion correction -0.082413280 Eh

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