GENERAL INFO

Title: /3h-ruphos/3h-ruphos-18-t3-boh3 3h-ruphos-18-t3-boh3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1145
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 O4 2.180511
Pd1 C12 2.016649
Pd1 O2 2.024441
Pd1 P31 2.412195
O2 H3 0.977944
O4 H6 0.982845
O4 H5 1.005502
O7 H8 1.016130
O7 B9 1.371983
B9 O11 1.384864
B9 O10 1.383470
O10 H29 0.984465
O11 H30 0.973073
C12 C14 1.430418
C12 C13 1.397057
C13 C17 1.430381
C13 H24 1.104486
C14 C15 1.387930
C14 H22 1.101218
C15 C16 1.425894
C15 H23 1.102579
C16 C17 1.442743
C16 C21 1.425554
C17 C18 1.426071
C18 C19 1.387386
C18 H27 1.101569
C19 H28 1.100801
C19 C20 1.421507
C20 H25 1.100629
C20 C21 1.387389
C21 H26 1.101629
P31 C49 1.878177
P31 C66 1.849872
P31 C32 1.872083
C32 H45 1.113218
C32 C33 1.538936
C32 C46 1.540592
C33 H44 1.108474
C33 C34 1.535645
C33 H43 1.109359
C34 H35 1.110992
C34 C37 1.534498
C34 H36 1.113777
C37 C40 1.533884
C37 H39 1.113346
C37 H38 1.110471
C40 H42 1.109783
C40 H41 1.113800
C40 C46 1.533782
C46 H47 1.112198
C46 H48 1.108533
C49 C63 1.534882
C49 C50 1.538056
C49 H62 1.107457
C50 C51 1.534890
C50 H61 1.112367
C50 H60 1.106359
C51 H52 1.111695
C51 C54 1.534041
C51 H53 1.111041
C54 H55 1.110634
C54 H56 1.114271
C54 C57 1.534251
C57 C63 1.538499
C57 H58 1.112550
C57 H59 1.110530
C63 H65 1.108779
C63 H64 1.113188
C66 C67 1.413579
C66 C75 1.416650
C67 C68 1.399834
C67 H74 1.099952
C68 H69 1.100562
C68 C70 1.403607
C70 H71 1.100617
C70 C72 1.399151
C72 H73 1.100430
C72 C75 1.413054
C75 C76 1.495419
C76 C77 1.408410
C76 C95 1.423511
C77 C89 1.405179
C77 O78 1.393526
O78 C79 1.458409
C79 H88 1.114416
C79 C84 1.520864
C79 C80 1.522210
C80 H83 1.107778
C80 H81 1.108096
C80 H82 1.108092
C84 H86 1.107195
C84 H85 1.108162
C84 H87 1.108283
C89 C91 1.398410
C89 H90 1.099109
C91 H94 1.099915
C91 C92 1.401761
C92 C95 1.410788
C92 H93 1.096903
C95 O96 1.354039
O96 C97 1.445683
C97 H102 1.114181
C97 C98 1.522520
C97 C103 1.528677
C98 H99 1.108589
C98 H100 1.107641
C98 H101 1.107373
C103 H105 1.106792
C103 H106 1.108442
C103 H104 1.107391

Solvation input

CPCM Dielectric -0.02076079Eh

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 -2571.88210270 Eh
Nuclear Repulsion 8177.07578097 Eh
Electronic Energy -10748.95788367 Eh
One Electron Energy -19866.26326453 Eh
Two Electron Energy 9117.30538086 Eh
Potential Energy -5055.39690537 Eh
Kinetic Energy 2483.51480267 Eh
Virial Ratio 2.03558155
MP2 Energy -2576.07510042 Eh
Dispersion correction -0.097828479 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 86.59774 -84.46145 2.13629
y 15.88360 -18.12842 -2.24482
z -16.97334 13.71592 -3.25742
μ [Debye] 11.42784

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2571.8821027 Eh
CPCM Dielectric -0.02076079 Eh
Nuclear Repulsion 8177.07578097 Eh
MP2 Energy -2576.07510042 Eh
Dispersion correction -0.097828479 Eh

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