GENERAL INFO

Title: /3o-davephos/3o-davephos-22-c5/3o-davephos-22-c5-orcasp 3o-davephos-22-c5-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4110
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C36H49BNO5PPd
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 2.086670
Pd1 C10 1.975281
Pd1 P31 2.284689
Pd1 O27 2.262480
O2 B4 1.336734
H3 O27 0.976712
B4 O6 1.427464
B4 O5 1.387267
O5 H29 0.973718
O6 H30 0.973466
O7 H8 0.985288
O7 H9 0.976358
C10 C11 1.391785
C10 C12 1.426476
C11 C15 1.427948
C11 H22 1.100378
C12 C13 1.388560
C12 H20 1.098229
C13 H21 1.101864
C13 C14 1.424925
C14 C19 1.425773
C14 C15 1.443199
C15 C16 1.426997
C16 H25 1.101785
C16 C17 1.387298
C17 C18 1.421921
C17 H26 1.100926
C18 H23 1.100675
C18 C19 1.387445
C19 H24 1.101653
O27 H28 1.015384
P31 C49 1.881157
P31 C32 1.884694
P31 C66 1.859564
C32 H45 1.111034
C32 C33 1.538288
C32 C46 1.537888
C33 H44 1.112863
C33 C34 1.534629
C33 H43 1.106908
C34 C37 1.532637
C34 H35 1.110222
C34 H36 1.112478
C37 H39 1.113700
C37 H38 1.110100
C37 C40 1.533005
C40 H41 1.112917
C40 H42 1.110397
C40 C46 1.538038
C46 H48 1.109133
C46 H47 1.111383
C49 H62 1.112012
C49 C63 1.538634
C49 C50 1.537693
C50 C51 1.534836
C50 H61 1.109363
C50 H60 1.108845
C51 H53 1.113489
C51 C54 1.533438
C51 H52 1.110320
C54 H55 1.110066
C54 H56 1.113654
C54 C57 1.533037
C57 H58 1.113545
C57 C63 1.534632
C57 H59 1.109989
C63 H65 1.109691
C63 H64 1.113959
C66 C75 1.422527
C66 C67 1.417720
C67 H74 1.098366
C67 C68 1.397731
C68 H69 1.100359
C68 C70 1.404037
C70 C72 1.395808
C70 H71 1.100655
C72 C75 1.418042
C72 H73 1.099440
C75 C76 1.491428
C76 C85 1.434987
C76 C77 1.407188
C77 C79 1.402731
C77 H78 1.098242
C79 H80 1.098937
C79 C81 1.401634
C81 H82 1.101023
C81 C83 1.399836
C83 C85 1.418396
C83 H84 1.097778
C85 N86 1.400237
N86 C87 1.446098
N86 C91 1.453709
C87 H88 1.109472
C87 H90 1.119677
C87 H89 1.107551
C91 H94 1.115780
C91 H93 1.099557
C91 H92 1.112332

Solvation input

CPCM Dielectric -0.02098248Eh

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
N 1.8900

Total SCF energy

Value Units
Total Energy -2320.24684850 Eh
Nuclear Repulsion 6850.16130582 Eh
Electronic Energy -9170.40815431 Eh
One Electron Energy -16872.69764896 Eh
Two Electron Energy 7702.28949465 Eh
Potential Energy -4553.12271375 Eh
Kinetic Energy 2232.87586526 Eh
Virial Ratio 2.03912935
MP2 Energy -2324.01008135 Eh
Dispersion correction -0.090698180 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.49023 -12.28602 -1.79578
y 94.88864 -91.35568 3.53296
z -35.45068 36.34746 0.89677
μ [Debye] 10.32823

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2320.2468485 Eh
CPCM Dielectric -0.02098248 Eh
Nuclear Repulsion 6850.16130582 Eh
MP2 Energy -2324.01008135 Eh
Dispersion correction -0.090698180 Eh

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