GENERAL INFO

Title: /3q-ruphos/3q-ruphos-07-ts-c2-c3/3q-ruphos-07-ts-c2-c3-orcasp 3q-ruphos-07-ts-c2-c3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4032
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 O9 2.262365
Pd1 C17 1.969392
Pd1 O7 2.183809
Pd1 P31 2.264976
O2 B4 1.469488
O2 H3 0.974772
B4 O7 1.534758
B4 O6 1.483234
B4 O5 1.458148
O5 H29 0.972712
O6 H30 0.973575
O7 H8 0.985621
O9 H10 0.978144
O9 H11 1.030773
H12 C14 1.101878
H13 C15 1.102061
C14 C15 1.388839
C14 C17 1.428608
C15 C18 1.425502
H16 C19 1.101763
C17 C20 1.391028
C18 C19 1.425458
C18 C21 1.443654
C19 C22 1.387540
C20 H24 1.101814
C20 C21 1.427611
C21 C25 1.426864
C22 H23 1.100627
C22 C26 1.421806
C25 H27 1.101605
C25 C26 1.387342
C26 H28 1.100863
P31 C32 1.876536
P31 C49 1.879702
P31 C66 1.858965
C32 C33 1.540658
C32 H45 1.112684
C32 C46 1.538594
C33 H43 1.110549
C33 C34 1.535092
C33 H44 1.113462
C34 H35 1.110144
C34 C37 1.533485
C34 H36 1.113903
C37 H39 1.113043
C37 H38 1.110322
C37 C40 1.533824
C40 H41 1.114229
C40 C46 1.534459
C40 H42 1.110338
C46 H47 1.110055
C46 H48 1.109941
C49 C63 1.536232
C49 C50 1.536184
C49 H62 1.110662
C50 H61 1.111560
C50 H60 1.109422
C50 C51 1.538756
C51 H53 1.113093
C51 C54 1.533736
C51 H52 1.110526
C54 H55 1.110311
C54 C57 1.533226
C54 H56 1.113686
C57 H59 1.111298
C57 H58 1.112589
C57 C63 1.533496
C63 H64 1.111270
C63 H65 1.105686
C66 C67 1.415759
C66 C75 1.417275
C67 C68 1.399619
C67 H74 1.098320
C68 H69 1.100506
C68 C70 1.402198
C70 H71 1.100602
C70 C72 1.398353
C72 C75 1.413534
C72 H73 1.100518
C75 C76 1.494337
C76 C95 1.411678
C76 C77 1.418628
C77 O78 1.358227
C77 C89 1.411407
O78 C79 1.442295
C79 H88 1.114504
C79 C80 1.524154
C79 C84 1.527009
C80 H82 1.107613
C80 H81 1.107113
C80 H83 1.108751
C84 H87 1.107844
C84 H86 1.108422
C84 H85 1.106262
C89 C91 1.402747
C89 H90 1.096828
C91 C92 1.401367
C91 H94 1.100499
C92 C95 1.409732
C92 H93 1.097334
C95 O96 1.371513
O96 C97 1.460779
C97 C103 1.520253
C97 H102 1.109496
C97 C98 1.523118
C98 H101 1.109178
C98 H99 1.108168
C98 H100 1.108184
C103 H104 1.107535
C103 H105 1.109215
C103 H106 1.107024

Solvation input

CPCM Dielectric -0.01869328Eh

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 -2571.89340090 Eh
Nuclear Repulsion 8346.89035522 Eh
Electronic Energy -10918.78375612 Eh
One Electron Energy -20206.84116599 Eh
Two Electron Energy 9288.05740987 Eh
Potential Energy -5055.51429477 Eh
Kinetic Energy 2483.62089387 Eh
Virial Ratio 2.03554186
MP2 Energy -2576.09500076 Eh
Dispersion correction -0.100754328 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 109.10626 -106.67892 2.42734
y 65.96802 -63.78199 2.18603
z -4.10730 4.18829 0.08099
μ [Debye] 8.30560

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2571.8934009 Eh
CPCM Dielectric -0.01869328 Eh
Nuclear Repulsion 8346.89035522 Eh
MP2 Energy -2576.09500076 Eh
Dispersion correction -0.100754328 Eh

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