GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cne13-ts-etrxt-et1/3e-pcy3-6cne13-ts-etrxt-et1-orcasp 3e_pcy3_6cne13_ts_etrxt_et1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5764
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C35H53BNO4PPd
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 O25 1.979280
Pd1 O15 2.115281
Pd1 P27 2.216505
H2 C6 1.108266
H3 C5 1.109114
H4 C5 1.108066
C5 C12 1.528482
C5 H9 1.105993
C6 H8 1.108714
C6 C11 1.540826
C6 H7 1.109880
H10 C13 1.109019
C11 C13 1.527803
C11 O21 1.433085
C11 C12 1.584331
C12 O16 1.433887
C12 C20 1.538027
C13 H22 1.105295
C13 H14 1.108587
O15 H17 0.978095
O15 B19 1.587403
O16 B19 1.439510
H18 C20 1.108294
B19 C79 1.628975
B19 O21 1.471695
C20 H24 1.107532
C20 H23 1.107543
O25 H26 0.980619
P27 C36 1.855616
P27 C44 1.862840
P27 C62 1.861994
C28 H43 1.112948
C28 H42 1.110190
C28 C29 1.534638
C28 C39 1.537865
C29 C30 1.534310
C29 H31 1.109721
C29 H32 1.113611
C30 H34 1.113026
C30 C33 1.533843
C30 H35 1.109706
C33 H38 1.110064
C33 C36 1.541019
C33 H37 1.108533
C36 H76 1.113358
C36 C39 1.537505
C39 H41 1.112156
C39 H40 1.110106
C44 C45 1.540608
C44 C55 1.542758
C44 H78 1.114735
C45 H48 1.110985
C45 C46 1.534726
C45 H47 1.108939
C46 H51 1.109758
C46 H50 1.113816
C46 C49 1.532789
C49 C52 1.532459
C49 H53 1.109908
C49 H54 1.113006
C52 H57 1.110069
C52 C55 1.534343
C52 H56 1.113438
C55 H58 1.110160
C55 H59 1.114243
C60 H75 1.113204
C60 H74 1.110193
C60 C69 1.534329
C60 C61 1.537816
C61 H64 1.111090
C61 H63 1.109358
C61 C62 1.539816
C62 H77 1.113408
C62 C65 1.538695
C65 C66 1.533278
C65 H68 1.111565
C65 H67 1.108153
C66 C69 1.534225
C66 H70 1.112718
C66 H71 1.110052
C69 H73 1.113566
C69 H72 1.109970
C79 C81 1.433614
C79 C80 1.402069
C80 H91 1.102626
C80 C84 1.427581
C81 C82 1.384149
C81 H89 1.101407
C82 C83 1.430014
C82 H90 1.101890
C83 C88 1.418050
C83 C84 1.442765
C84 C85 1.426698
C85 C86 1.385399
C85 H93 1.100887
C86 C87 1.431041
C86 H94 1.099121
C87 C95 1.433315
C87 C88 1.400395
C88 H92 1.100275
C95 N96 1.174833

Solvation input

CPCM Dielectric -0.01927553Eh

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
N 1.8900

Total SCF energy

Value Units
Total Energy -2209.51167944 Eh
Nuclear Repulsion 6453.36355051 Eh
Electronic Energy -8662.87522995 Eh
One Electron Energy -15924.96342127 Eh
Two Electron Energy 7262.08819132 Eh
Potential Energy -4331.91958040 Eh
Kinetic Energy 2122.40790096 Eh
Virial Ratio 2.04104007
MP2 Energy -2213.12954616 Eh
Dispersion correction -0.085952406 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -40.39995 37.06535 -3.33460
y 14.77898 -16.22023 -1.44124
z -47.74166 46.67752 -1.06414
μ [Debye] 9.62168

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2209.51167944 Eh
CPCM Dielectric -0.01927553 Eh
Nuclear Repulsion 6453.36355051 Eh
MP2 Energy -2213.12954616 Eh
Dispersion correction -0.085952406 Eh

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