GENERAL INFO

Title: /3i-pad3/3i-pad3-04-ts-c1-c2/3i-pad3-04-ts-c1-c2-orcasp 3i-pad3-04-ts-c1-c2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4550
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C40H56BO4PPd
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 2.111130
Pd1 C9 2.254980
Pd1 P28 2.312694
Pd1 O2 2.039986
O2 H3 0.978674
O4 H6 0.984263
O4 B7 1.502299
O5 H26 0.973471
O5 B7 1.429773
B7 O8 1.419258
B7 C9 1.848114
O8 H27 0.971716
C9 C11 1.440615
C9 C10 1.401455
C10 C14 1.420629
C10 H21 1.102392
C11 C12 1.385545
C11 H19 1.102372
C12 H20 1.102051
C12 C13 1.428433
C13 C14 1.445111
C13 C18 1.424411
C14 C15 1.426829
C15 C16 1.386749
C15 H24 1.101491
C16 H25 1.100496
C16 C17 1.422244
C17 C18 1.388359
C17 H22 1.100686
C18 H23 1.101263
P28 C29 1.932951
P28 C79 1.951874
P28 C54 1.947557
C29 C30 1.549782
C29 C43 1.556615
C29 C38 1.550645
C30 C33 1.546059
C30 H31 1.106528
C30 H32 1.107176
C33 H45 1.111019
C33 C34 1.539277
C33 C44 1.539538
C34 H35 1.111738
C34 C36 1.539393
C34 H37 1.111260
C36 C41 1.537297
C36 C38 1.542200
C36 H42 1.111314
C38 H39 1.106628
C38 H40 1.108039
C41 H52 1.110904
C41 C46 1.537160
C41 H53 1.111390
C43 C46 1.540552
C43 H50 1.111884
C43 H49 1.105661
C44 H47 1.111320
C44 C46 1.539411
C44 H48 1.111585
C46 H51 1.110680
C54 C55 1.553148
C54 C73 1.550723
C54 C76 1.547623
C55 H56 1.104437
C55 H57 1.111035
C55 C58 1.543359
C58 C70 1.536726
C58 C60 1.540126
C58 H59 1.111066
C60 H62 1.111932
C60 H61 1.111197
C60 C63 1.539651
C63 H64 1.111166
C63 C73 1.545162
C63 C65 1.538088
C65 H68 1.111695
C65 C66 1.537310
C65 H69 1.111429
C66 H67 1.109560
C66 C76 1.542036
C66 C70 1.535602
C70 H72 1.111592
C70 H71 1.110674
C73 H75 1.107987
C73 H74 1.104690
C76 H78 1.101794
C76 H77 1.100913
C79 C101 1.554465
C79 C80 1.550688
C79 C98 1.557552
C80 C83 1.545604
C80 H82 1.109187
C80 H81 1.105123
C83 H84 1.111354
C83 C95 1.537160
C83 C85 1.539891
C85 C88 1.539472
C85 H86 1.111467
C85 H87 1.112112
C88 H89 1.110875
C88 C98 1.542572
C88 C90 1.537437
C90 C91 1.537755
C90 H94 1.111785
C90 H93 1.109702
C91 C95 1.537015
C91 H92 1.111158
C91 C101 1.543337
C95 H97 1.111575
C95 H96 1.111946
C98 H99 1.104900
C98 H100 1.107454
C101 H103 1.104892
C101 H102 1.106610

Solvation input

CPCM Dielectric -0.01381695Eh

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 -2346.64300477 Eh
Nuclear Repulsion 7637.21761934 Eh
Electronic Energy -9983.86062410 Eh
One Electron Energy -18476.70603598 Eh
Two Electron Energy 8492.84541188 Eh
Potential Energy -4605.69589897 Eh
Kinetic Energy 2259.05289420 Eh
Virial Ratio 2.03877293
MP2 Energy -2350.55015764 Eh
Dispersion correction -0.104034232 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 61.45684 -60.52075 0.93610
y 14.55351 -14.75394 -0.20043
z -156.98981 153.91860 -3.07122
μ [Debye] 8.17686

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2346.64300477 Eh
CPCM Dielectric -0.01381695 Eh
Nuclear Repulsion 7637.21761934 Eh
MP2 Energy -2350.55015764 Eh
Dispersion correction -0.104034232 Eh

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