GENERAL INFO

Title: /3i-pad3/3i-pad3-18-t3-boh3/3i-pad3-18-t3-boh3-orcasp 3i-pad3-18-t3-boh3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4522
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C40H58BO5PPd
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 2.030249
Pd1 P31 2.467446
Pd1 C12 2.008956
Pd1 O4 2.226873
O2 H3 0.978127
O4 H5 1.001289
O4 H6 0.983998
O7 B9 1.419172
O7 H8 0.977033
B9 O11 1.388172
B9 O10 1.341305
O10 H29 1.027275
O11 H30 0.973804
C12 C13 1.395392
C12 C14 1.432062
C13 C17 1.430782
C13 H24 1.103188
C14 C15 1.387799
C14 H22 1.102080
C15 H23 1.102270
C15 C16 1.426527
C16 C21 1.425450
C16 C17 1.442531
C17 C18 1.426020
C18 C19 1.387530
C18 H27 1.101666
C19 H28 1.100827
C19 C20 1.421319
C20 H25 1.100616
C20 C21 1.387567
C21 H26 1.101578
P31 C57 1.948864
P31 C32 1.936468
P31 C82 1.933736
C32 C54 1.549464
C32 C33 1.552597
C32 C51 1.554399
C33 H50 1.105892
C33 C34 1.543561
C33 H49 1.109846
C34 H35 1.111232
C34 C36 1.537088
C34 C46 1.539087
C36 H38 1.111662
C36 C39 1.537745
C36 H37 1.110722
C39 C41 1.539620
C39 C51 1.541943
C39 H40 1.111543
C41 H45 1.111800
C41 C43 1.540006
C41 H42 1.111401
C43 C54 1.544785
C43 H44 1.111200
C43 C46 1.538706
C46 H47 1.111405
C46 H48 1.111698
C51 H52 1.106944
C51 H53 1.103799
C54 H55 1.107873
C54 H56 1.106711
C57 C79 1.558927
C57 C76 1.554092
C57 C58 1.547782
C58 C59 1.545055
C58 H74 1.107210
C58 H75 1.108220
C59 H60 1.111161
C59 C71 1.539867
C59 C61 1.538704
C61 H62 1.111464
C61 H63 1.111790
C61 C64 1.538860
C64 H65 1.111170
C64 C76 1.543235
C64 C66 1.536877
C66 C68 1.536915
C66 H67 1.111610
C66 H70 1.111137
C68 H69 1.111019
C68 C79 1.541403
C68 C71 1.540041
C71 H73 1.111623
C71 H72 1.111480
C76 H78 1.107849
C76 H77 1.106055
C79 H80 1.104160
C79 H81 1.114393
C82 C101 1.552957
C82 C104 1.558273
C82 C83 1.548949
C83 H84 1.106943
C83 H85 1.108480
C83 C86 1.545858
C86 C98 1.539335
C86 C88 1.539688
C86 H87 1.111459
C88 H89 1.112132
C88 H97 1.111466
C88 C90 1.539833
C90 C101 1.541884
C90 C92 1.536690
C90 H91 1.111316
C92 H96 1.111914
C92 C93 1.536868
C92 H95 1.110096
C93 C98 1.538777
C93 C104 1.542959
C93 H94 1.110956
C98 H100 1.111827
C98 H99 1.111916
C101 H102 1.106664
C101 H103 1.110206
C104 H105 1.102323
C104 H106 1.105654

Solvation input

CPCM Dielectric -0.01299314Eh

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 -2422.94860998 Eh
Nuclear Repulsion 7738.85286040 Eh
Electronic Energy -10161.80147038 Eh
One Electron Energy -18785.40638199 Eh
Two Electron Energy 8623.60491160 Eh
Potential Energy -4758.08188581 Eh
Kinetic Energy 2335.13327583 Eh
Virial Ratio 2.03760613
MP2 Energy -2426.96713109 Eh
Dispersion correction -0.102045047 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 127.27787 -125.88979 1.38808
y -21.45620 19.98205 -1.47415
z -1.09293 0.70483 -0.38810
μ [Debye] 5.24036

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2422.94860998 Eh
CPCM Dielectric -0.01299314 Eh
Nuclear Repulsion 7738.8528604 Eh
MP2 Energy -2426.96713109 Eh
Dispersion correction -0.102045047 Eh

Report data Creative Commons License
This HTML file Creative Commons License