GENERAL INFO

Title: /3p-sphos/3p-sphos-24-t5/3p-sphos-24-t5-orcasp 3p-sphos-24-t5-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4052
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 O27 1.999834
Pd1 C10 2.048147
Pd1 O2 2.191253
Pd1 P31 2.384046
O2 B4 1.479754
O2 H3 0.976695
B4 O5 1.412321
B4 O7 1.649114
B4 O6 1.434457
O5 H30 0.972143
O6 H29 0.972087
O7 H8 1.014501
O7 H9 0.995957
C10 C11 1.399996
C10 C12 1.438247
C11 H22 1.101070
C11 C15 1.428265
C12 H20 1.100376
C12 C13 1.388078
C13 H21 1.102569
C13 C14 1.425743
C14 C19 1.425554
C14 C15 1.442960
C15 C16 1.426880
C16 H25 1.101566
C16 C17 1.387118
C17 H26 1.100870
C17 C18 1.422020
C18 H23 1.100773
C18 C19 1.387557
C19 H24 1.101701
O27 H28 0.977082
P31 C32 1.881490
P31 C49 1.890295
P31 C66 1.855732
C32 H45 1.109285
C32 C33 1.534210
C32 C46 1.538496
C33 H43 1.107512
C33 C34 1.536996
C33 H44 1.113432
C34 C37 1.532774
C34 H36 1.113752
C34 H35 1.110639
C37 H38 1.110643
C37 H39 1.113952
C37 C40 1.532442
C40 C46 1.535061
C40 H41 1.112628
C40 H42 1.110483
C46 H48 1.107387
C46 H47 1.113119
C49 H62 1.115322
C49 C50 1.543139
C49 C63 1.545500
C50 H61 1.111038
C50 H60 1.107174
C50 C51 1.535245
C51 H53 1.114041
C51 H52 1.110757
C51 C54 1.532572
C54 H56 1.113053
C54 H55 1.110565
C54 C57 1.531928
C57 C63 1.534468
C57 H58 1.114114
C57 H59 1.110275
C63 H64 1.112727
C63 H65 1.105206
C66 C75 1.419626
C66 C67 1.414884
C67 H74 1.099603
C67 C68 1.398685
C68 C70 1.403615
C68 H69 1.100559
C70 C72 1.397456
C70 H71 1.100627
C72 H73 1.099871
C72 C75 1.414475
C75 C76 1.492299
C76 C77 1.416547
C76 C89 1.418504
C77 O78 1.361346
C77 C83 1.416245
O78 C79 1.424001
C79 H82 1.105923
C79 H81 1.109407
C79 H80 1.111998
C83 H84 1.098279
C83 C85 1.407452
C85 C86 1.397240
C85 H88 1.100832
C86 C89 1.414117
C86 H87 1.096080
C89 O90 1.351096
O90 C91 1.427069
C91 H94 1.105680
C91 H92 1.111931
C91 H93 1.112447

Solvation input

CPCM Dielectric -0.01665117Eh

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 -2415.11979083 Eh
Nuclear Repulsion 7151.49676520 Eh
Electronic Energy -9566.61655603 Eh
One Electron Energy -17608.82989393 Eh
Two Electron Energy 8042.21333790 Eh
Potential Energy -4742.60649052 Eh
Kinetic Energy 2327.48669969 Eh
Virial Ratio 2.03765138
MP2 Energy -2418.99194659 Eh
Dispersion correction -0.089420001 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 52.86869 -51.23539 1.63330
y -13.57795 14.80586 1.22791
z 25.41856 -25.35847 0.06009
μ [Debye] 5.19613

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2415.11979083 Eh
CPCM Dielectric -0.01665117 Eh
Nuclear Repulsion 7151.4967652 Eh
MP2 Energy -2418.99194659 Eh
Dispersion correction -0.089420001 Eh

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