GENERAL INFO

Title: /3q-ruphos/3q-ruphos-24-t5/3q-ruphos-24-t5-orcasp 3q-ruphos-24-t5-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3998
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C40H56BO7PPd
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 C10 2.021119
Pd1 O2 2.202958
Pd1 P31 2.403617
Pd1 O27 1.987720
O2 B4 1.399516
O2 H3 1.001275
B4 O6 1.373628
B4 O5 1.358380
O5 H30 0.987758
O6 H29 0.973659
O7 H8 0.979229
O7 H9 0.976199
C10 C12 1.432400
C10 C11 1.399071
C11 H22 1.103985
C11 C15 1.431722
C12 C13 1.388626
C12 H20 1.099800
C13 C14 1.427192
C13 H21 1.103199
C14 C19 1.424972
C14 C15 1.442219
C15 C16 1.425590
C16 C17 1.387702
C16 H25 1.101512
C17 H26 1.100825
C17 C18 1.421149
C18 H23 1.100630
C18 C19 1.387778
C19 H24 1.101681
O27 H28 0.977466
P31 C49 1.891117
P31 C66 1.850022
P31 C32 1.879432
C32 C46 1.538915
C32 C33 1.535088
C32 H45 1.110818
C33 C34 1.537501
C33 H44 1.114024
C33 H43 1.107785
C34 H35 1.110711
C34 C37 1.532774
C34 H36 1.113358
C37 C40 1.532579
C37 H39 1.113954
C37 H38 1.110647
C40 C46 1.534529
C40 H42 1.110512
C40 H41 1.112716
C46 H47 1.113196
C46 H48 1.107600
C49 C63 1.545930
C49 C50 1.542881
C49 H62 1.115114
C50 C51 1.534651
C50 H60 1.106279
C50 H61 1.109520
C51 H53 1.113881
C51 C54 1.532085
C51 H52 1.110374
C54 H56 1.113085
C54 H55 1.110367
C54 C57 1.532099
C57 C63 1.534478
C57 H59 1.110247
C57 H58 1.113881
C63 H65 1.105635
C63 H64 1.112456
C66 C75 1.415299
C66 C67 1.414077
C67 C68 1.399541
C67 H74 1.099770
C68 H69 1.100601
C68 C70 1.403928
C70 C72 1.399051
C70 H71 1.100704
C72 C75 1.412476
C72 H73 1.100568
C75 C76 1.492638
C76 C95 1.419541
C76 C77 1.409073
C77 O78 1.386969
C77 C89 1.406402
O78 C79 1.464576
C79 C80 1.523185
C79 H88 1.112393
C79 C84 1.521221
C80 H82 1.107316
C80 H81 1.108979
C80 H83 1.107870
C84 H87 1.107620
C84 H86 1.107572
C84 H85 1.109006
C89 H90 1.097798
C89 C91 1.401214
C91 H94 1.100549
C91 C92 1.401180
C92 H93 1.096438
C92 C95 1.410861
C95 O96 1.356986
O96 C97 1.445830
C97 C98 1.522970
C97 H102 1.113175
C97 C103 1.528785
C98 H99 1.107917
C98 H101 1.108801
C98 H100 1.107381
C103 H104 1.109299
C103 H105 1.108709
C103 H106 1.108700

Solvation input

CPCM Dielectric -0.01749455Eh

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 -2571.86423811 Eh
Nuclear Repulsion 8225.58046063 Eh
Electronic Energy -10797.44469874 Eh
One Electron Energy -19963.87359447 Eh
Two Electron Energy 9166.42889573 Eh
Potential Energy -5055.39960804 Eh
Kinetic Energy 2483.53536993 Eh
Virial Ratio 2.03556578
MP2 Energy -2576.05758373 Eh
Dispersion correction -0.098554300 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 60.67125 -59.72041 0.95084
y 46.14536 -44.59232 1.55304
z 8.83358 -8.85931 -0.02572
μ [Debye] 4.62907

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2571.86423811 Eh
CPCM Dielectric -0.01749455 Eh
Nuclear Repulsion 8225.58046063 Eh
MP2 Energy -2576.05758373 Eh
Dispersion correction -0.098554300 Eh

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