GENERAL INFO

Title: /3g-sphos/3g-sphos-13-t1 3g-sphos-13-t1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1182
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C36H46BO6PPd
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 1.993953
Pd1 O4 2.095857
Pd1 C9 2.341171
Pd1 C10 2.364270
Pd1 P28 2.273398
O2 H3 0.978265
O4 B7 1.556206
O4 H6 0.984661
O5 B7 1.465863
O5 H26 0.972405
B7 O8 1.443005
B7 C9 1.649215
O8 H27 0.973336
C9 C10 1.416498
C9 C11 1.441281
C10 H21 1.103402
C10 C14 1.442526
C11 C12 1.379550
C11 H19 1.100504
C12 C13 1.434805
C12 H20 1.102226
C13 C18 1.423214
C13 C14 1.439735
C14 C15 1.421277
C15 C16 1.391254
C15 H24 1.099712
C16 C17 1.417681
C16 H25 1.100750
C17 C18 1.390229
C17 H22 1.100618
C18 H23 1.101433
P28 C63 1.840946
P28 C29 1.866727
P28 C46 1.884182
C29 C43 1.538377
C29 H42 1.108838
C29 C30 1.536046
C30 H40 1.107646
C30 C31 1.537045
C30 H41 1.113874
C31 H33 1.113532
C31 H32 1.110433
C31 C34 1.532735
C34 H35 1.110457
C34 C37 1.532606
C34 H36 1.113820
C37 H38 1.112727
C37 C43 1.534882
C37 H39 1.110271
C43 H44 1.112779
C43 H45 1.107391
C46 H59 1.116212
C46 C60 1.547195
C46 C47 1.543123
C47 C48 1.535110
C47 H58 1.109203
C47 H57 1.106918
C48 H50 1.114573
C48 H49 1.110669
C48 C51 1.532377
C51 H52 1.110387
C51 C54 1.531360
C51 H53 1.112607
C54 H55 1.114337
C54 C60 1.533613
C54 H56 1.110178
C60 H61 1.110917
C60 H62 1.105544
C63 C64 1.414316
C63 C72 1.419692
C64 H71 1.099824
C64 C65 1.398936
C65 C67 1.403291
C65 H66 1.100388
C67 H68 1.100602
C67 C69 1.398245
C69 H70 1.100016
C69 C72 1.413836
C72 C73 1.494488
C73 C74 1.417340
C73 C86 1.418541
C74 C80 1.406964
C74 O75 1.371518
O75 C76 1.429970
C76 H77 1.110594
C76 H79 1.110817
C76 H78 1.105556
C80 C82 1.401098
C80 H81 1.096258
C82 H85 1.100875
C82 C83 1.399481
C83 H84 1.096231
C83 C86 1.410378
C86 O87 1.358039
O87 C88 1.421417
C88 H90 1.105863
C88 H91 1.112484
C88 H89 1.110884

Solvation input

CPCM Dielectric -0.01610399Eh

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 -2338.86974683 Eh
Nuclear Repulsion 7018.57981131 Eh
Electronic Energy -9357.44955815 Eh
One Electron Energy -17238.80147416 Eh
Two Electron Energy 7881.35191602 Eh
Potential Energy -4590.34068114 Eh
Kinetic Energy 2251.47093431 Eh
Virial Ratio 2.03881854
MP2 Energy -2342.62437725 Eh
Dispersion correction -0.089674142 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 64.87818 -63.81367 1.06450
y -26.65322 26.57496 -0.07826
z -4.55409 3.36073 -1.19337
μ [Debye] 4.06958

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2338.86974683 Eh
CPCM Dielectric -0.01610399 Eh
Nuclear Repulsion 7018.57981131 Eh
MP2 Energy -2342.62437725 Eh
Dispersion correction -0.089674142 Eh

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