GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-18-t3-boh3/3y-me4tbuxphos-18-t3-boh3-orcasp 3y-me4tbuxphos-18-t3-boh3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3370
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H66BO5PPd
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 C12 2.016963
Pd1 O2 1.994177
Pd1 O4 2.219408
Pd1 P31 2.517830
O2 H3 0.977634
O4 H6 0.984472
O4 H5 1.003042
O7 B9 1.374470
O7 H8 0.973646
B9 O10 1.355786
B9 O11 1.402452
O10 H29 1.002234
O11 H30 0.974348
C12 C14 1.431359
C12 C13 1.399192
C13 C17 1.429874
C13 H24 1.106134
C14 C15 1.388213
C14 H22 1.100653
C15 H23 1.102457
C15 C16 1.425658
C16 C21 1.425511
C16 C17 1.442280
C17 C18 1.426122
C18 C19 1.387475
C18 H27 1.101843
C19 H28 1.100871
C19 C20 1.421549
C20 H25 1.100610
C20 C21 1.387487
C21 H26 1.101622
P31 C58 1.898287
P31 C32 1.974917
P31 C45 1.948059
C32 C37 1.540265
C32 C41 1.539249
C32 C33 1.538431
C33 H35 1.104306
C33 H34 1.104524
C33 H36 1.111218
C37 H40 1.111085
C37 H39 1.106769
C37 H38 1.102243
C41 H43 1.111434
C41 H44 1.105918
C41 H42 1.106014
C45 C50 1.539542
C45 C46 1.546456
C45 C54 1.534890
C46 H48 1.110478
C46 H47 1.104493
C46 H49 1.106688
C50 H53 1.107928
C50 H51 1.109763
C50 H52 1.102047
C54 H57 1.111392
C54 H56 1.101306
C54 H55 1.102352
C58 C59 1.432604
C58 C79 1.424259
C59 C64 1.421122
C59 C60 1.512686
C60 H62 1.109521
C60 H61 1.103530
C60 H63 1.109974
C64 C65 1.512200
C64 C69 1.411765
C65 H67 1.108425
C65 H66 1.102941
C65 H68 1.111499
C69 C74 1.415132
C69 C70 1.510248
C70 H73 1.103194
C70 H72 1.111782
C70 H71 1.108466
C74 C79 1.427108
C74 C75 1.515946
C75 H78 1.109363
C75 H77 1.101936
C75 H76 1.109821
C79 C80 1.500364
C80 C107 1.423457
C80 C81 1.425303
C81 C92 1.408927
C81 C82 1.532931
C82 C83 1.541735
C82 C88 1.537732
C82 H87 1.111679
C83 H84 1.110471
C83 H85 1.109282
C83 H86 1.104062
C88 H91 1.110709
C88 H89 1.107042
C88 H90 1.108332
C92 H93 1.100631
C92 C94 1.403630
C94 C97 1.521956
C94 C95 1.405646
C95 H96 1.099971
C95 C107 1.405896
C97 H102 1.112093
C97 C103 1.537079
C97 C98 1.538953
C98 H100 1.108493
C98 H101 1.110069
C98 H99 1.109749
C103 H106 1.108367
C103 H105 1.109484
C103 H104 1.109900
C107 C108 1.530182
C108 C114 1.536648
C108 C109 1.539726
C108 H113 1.110573
C109 H111 1.109585
C109 H110 1.109695
C109 H112 1.104319
C114 H115 1.108816
C114 H116 1.109605
C114 H117 1.107280

Solvation input

CPCM Dielectric -0.01851283Eh

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 -2541.56352411 Eh
Nuclear Repulsion 8344.88402302 Eh
Electronic Energy -10886.44754713 Eh
One Electron Energy -20154.75512872 Eh
Two Electron Energy 9268.30758159 Eh
Potential Energy -4994.52210135 Eh
Kinetic Energy 2452.95857723 Eh
Virial Ratio 2.03612166
MP2 Energy -2545.85001625 Eh
Dispersion correction -0.108186382 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 200.50628 -200.22352 0.28276
y -17.70248 17.58105 -0.12143
z 28.18118 -29.84447 -1.66329
μ [Debye] 4.29950

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2541.56352411 Eh
CPCM Dielectric -0.01851283 Eh
Nuclear Repulsion 8344.88402302 Eh
MP2 Energy -2545.85001625 Eh
Dispersion correction -0.108186382 Eh

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