GENERAL INFO

Title: /3g-sphos/3g-sphos-25-ts-t5-t6 3g-sphos-25-ts-t5-t6-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1166
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C36H48BO7PPd
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 O2 2.155260
Pd1 C10 2.190788
Pd1 O27 2.002407
Pd1 P31 2.310640
O2 B4 1.516903
O2 H3 0.978254
B4 O7 1.546381
B4 O6 1.445302
B4 O5 1.428766
O5 H30 0.972351
O6 H29 0.972770
O7 H8 1.218205
O7 H9 0.985521
H8 C10 1.430442
C10 C12 1.438342
C10 C11 1.401279
C11 H22 1.102751
C11 C15 1.426084
C12 C13 1.385608
C12 H20 1.101447
C13 H21 1.102280
C13 C14 1.428720
C14 C15 1.443788
C14 C19 1.424447
C15 C16 1.426533
C16 H25 1.101461
C16 C17 1.387238
C17 H26 1.100722
C17 C18 1.421471
C18 C19 1.388371
C18 H23 1.100833
C19 H24 1.101603
O27 H28 0.977629
P31 C66 1.850176
P31 C32 1.874003
P31 C49 1.887090
C32 H45 1.109566
C32 C33 1.534794
C32 C46 1.538369
C33 H43 1.107455
C33 C34 1.537052
C33 H44 1.113582
C34 H36 1.113647
C34 H35 1.110510
C34 C37 1.532801
C37 H38 1.110523
C37 H39 1.113901
C37 C40 1.532380
C40 C46 1.534930
C40 H41 1.112592
C40 H42 1.110363
C46 H47 1.113091
C46 H48 1.107039
C49 H62 1.115728
C49 C50 1.542813
C49 C63 1.546065
C50 H60 1.107069
C50 H61 1.110002
C50 C51 1.535270
C51 H53 1.114239
C51 H52 1.110619
C51 C54 1.532636
C54 C57 1.531888
C54 H55 1.110492
C54 H56 1.112857
C57 C63 1.534345
C57 H58 1.114165
C57 H59 1.110190
C63 H64 1.112194
C63 H65 1.105535
C66 C75 1.419296
C66 C67 1.414997
C67 C68 1.398603
C67 H74 1.099600
C68 H69 1.100449
C68 C70 1.403550
C70 H71 1.100592
C70 C72 1.397576
C72 C75 1.414124
C72 H73 1.099877
C75 C76 1.491912
C76 C77 1.416043
C76 C89 1.417569
C77 C83 1.413048
C77 O78 1.363978
O78 C79 1.426384
C79 H82 1.105969
C79 H81 1.110100
C79 H80 1.111602
C83 C85 1.405404
C83 H84 1.098044
C85 C86 1.398750
C85 H88 1.100753
C86 C89 1.413458
C86 H87 1.096273
C89 O90 1.353373
O90 C91 1.425117
C91 H94 1.105828
C91 H92 1.112132
C91 H93 1.111028

Solvation input

CPCM Dielectric -0.01666932Eh

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 -2415.10509014 Eh
Nuclear Repulsion 7187.93407155 Eh
Electronic Energy -9603.03916169 Eh
One Electron Energy -17681.63166145 Eh
Two Electron Energy 8078.59249976 Eh
Potential Energy -4742.55652978 Eh
Kinetic Energy 2327.45143964 Eh
Virial Ratio 2.03766079
MP2 Energy -2418.98097718 Eh
Dispersion correction -0.089680513 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 42.30409 -40.64304 1.66105
y -37.33009 37.22706 -0.10303
z 23.80196 -24.02719 -0.22523
μ [Debye] 4.26872

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2415.10509014 Eh
CPCM Dielectric -0.01666932 Eh
Nuclear Repulsion 7187.93407155 Eh
MP2 Energy -2418.98097718 Eh
Dispersion correction -0.089680513 Eh

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