Title: /3e-pcy3/3e-pcy3-6cne18-ts-et2-et3/3e-pcy3-6cne18-ts-et2-et3-orcasp 3e_pcy3_6cne18_ts_et2_et3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5754
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C35H55BNO5PPd
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 2.008218
Pd1 O2 1.989004
Pd1 P46 2.394124
O2 H3 0.978762
O4 H6 0.989124
O4 H5 0.993818
O7 H8 0.989785
O7 B9 1.366464
B9 O15 1.369604
B9 O25 1.397817
H10 C11 1.107164
C11 C17 1.532783
C11 H12 1.107137
C11 H13 1.107704
H14 C16 1.108060
O15 C17 1.455174
C16 C17 1.525941
C16 H18 1.105045
C16 H20 1.107464
C17 C23 1.593827
H19 C22 1.108051
H21 C22 1.107789
C22 H27 1.105037
C22 C23 1.525884
C23 O25 1.461605
C23 C26 1.528923
H24 C26 1.106826
C26 H29 1.107837
C26 H28 1.103885
C30 C32 1.433217
C30 C31 1.395697
C31 H42 1.103279
C31 C35 1.427427
C32 C33 1.387208
C32 H40 1.101119
C33 C34 1.427653
C33 H41 1.101891
C34 C39 1.419562
C34 C35 1.443926
C35 C36 1.427334
C36 H44 1.101150
C36 C37 1.382778
C37 H45 1.099175
C37 C38 1.432613
C38 C98 1.433226
C38 C39 1.398797
C39 H43 1.100262
P46 C81 1.873590
P46 C64 1.860356
P46 C47 1.879764
C47 C48 1.540727
C47 C61 1.540084
C47 H60 1.115611
C48 H59 1.107512
C48 C49 1.534682
C48 H58 1.111814
C49 H50 1.110236
C49 H51 1.113353
C49 C52 1.533188
C52 C55 1.533408
C52 H54 1.113651
C52 H53 1.110275
C55 H57 1.113441
C55 H56 1.110396
C55 C61 1.537033
C61 H63 1.108509
C61 H62 1.111158
C64 C77 1.536460
C64 H80 1.114241
C64 C65 1.541413
C65 C67 1.534711
C65 H66 1.110717
C65 H76 1.110021
C67 H75 1.112830
C67 C69 1.534779
C67 H68 1.110392
C69 H71 1.110288
C69 C72 1.534405
C69 H70 1.113899
C72 C77 1.536740
C72 H73 1.110487
C72 H74 1.113173
C77 H78 1.112479
C77 H79 1.110182
C81 H82 1.113603
C81 C95 1.541061
C81 C83 1.543267
C83 H85 1.113458
C83 H84 1.110037
C83 C86 1.533524
C86 H87 1.113912
C86 H88 1.110191
C86 C89 1.532385
C89 H94 1.110331
C89 H93 1.113227
C89 C90 1.532596
C90 H91 1.114219
C90 H92 1.110274
C90 C95 1.534975
C95 H96 1.109696
C95 H97 1.112206
C98 N99 1.174828

Solvation input

CPCM Dielectric -0.01817648Eh

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
N 1.8900

Total SCF energy

Value Units
Total Energy -2285.76917907 Eh
Nuclear Repulsion 6449.76089387 Eh
Electronic Energy -8735.53007294 Eh
One Electron Energy -16022.34337335 Eh
Two Electron Energy 7286.81330041 Eh
Potential Energy -4484.24921570 Eh
Kinetic Energy 2198.48003662 Eh
Virial Ratio 2.03970431
MP2 Energy -2289.50307376 Eh
Dispersion correction -0.082989175 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 40.84681 -37.66639 3.18042
y -47.98622 47.03074 -0.95548
z 22.85740 -20.82054 2.03686
μ [Debye] 9.90219

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2285.76917907 Eh
CPCM Dielectric -0.01817648 Eh
Nuclear Repulsion 6449.76089387 Eh
MP2 Energy -2289.50307376 Eh
Dispersion correction -0.082989175 Eh

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