GENERAL INFO

Title: /3q-ruphos/3q-ruphos-22-c5/3q-ruphos-22-c5-orcasp 3q-ruphos-22-c5-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4002
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 P31 2.251911
Pd1 O27 2.239978
Pd1 O2 2.096196
Pd1 C10 1.972409
O2 B4 1.343120
H3 O27 1.005194
B4 O5 1.390647
B4 O6 1.415576
O5 H29 0.973591
O6 H30 0.975387
O7 H9 0.980321
O7 H8 0.976486
C10 C12 1.428285
C10 C11 1.394192
C11 H22 1.101304
C11 C15 1.427602
C12 H20 1.098164
C12 C13 1.388343
C13 C14 1.424963
C13 H21 1.102453
C14 C19 1.425565
C14 C15 1.443899
C15 C16 1.427187
C16 H25 1.101508
C16 C17 1.386914
C17 C18 1.422045
C17 H26 1.100870
C18 C19 1.387190
C18 H23 1.100652
C19 H24 1.101690
O27 H28 0.994523
P31 C32 1.883889
P31 C49 1.888169
P31 C66 1.853341
C32 C33 1.539524
C32 C46 1.539670
C32 H45 1.110935
C33 H44 1.113703
C33 H43 1.107168
C33 C34 1.537670
C34 H36 1.112097
C34 C37 1.532074
C34 H35 1.110596
C37 H39 1.113645
C37 H38 1.110357
C37 C40 1.531720
C40 H42 1.109786
C40 H41 1.113011
C40 C46 1.534077
C46 H47 1.111979
C46 H48 1.105648
C49 H62 1.115664
C49 C63 1.546759
C49 C50 1.542559
C50 C51 1.535544
C50 H60 1.106383
C50 H61 1.109908
C51 H52 1.110334
C51 H53 1.114308
C51 C54 1.532832
C54 H55 1.110434
C54 H56 1.112855
C54 C57 1.532000
C57 H58 1.113997
C57 H59 1.110244
C57 C63 1.534170
C63 H64 1.113260
C63 H65 1.105076
C66 C75 1.419463
C66 C67 1.414431
C67 H74 1.098908
C67 C68 1.399468
C68 H69 1.100430
C68 C70 1.402889
C70 C72 1.398772
C70 H71 1.100626
C72 C75 1.413011
C72 H73 1.100433
C75 C76 1.494489
C76 C95 1.420062
C76 C77 1.415657
C77 C89 1.405185
C77 O78 1.378833
O78 C79 1.457216
C79 C80 1.524833
C79 C84 1.522633
C79 H88 1.111274
C80 H83 1.108998
C80 H81 1.106896
C80 H82 1.108078
C84 H85 1.107283
C84 H87 1.106872
C84 H86 1.108820
C89 H90 1.094791
C89 C91 1.397994
C91 H94 1.098590
C91 C92 1.399217
C92 C95 1.408585
C92 H93 1.096650
C95 O96 1.366300
O96 C97 1.445387
C97 C98 1.524367
C97 H102 1.113186
C97 C103 1.527774
C98 H100 1.107053
C98 H101 1.108035
C98 H99 1.107894
C103 H104 1.107987
C103 H106 1.108362
C103 H105 1.106776

Solvation input

CPCM Dielectric -0.02061182Eh

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 -2571.88933751 Eh
Nuclear Repulsion 8284.91600929 Eh
Electronic Energy -10856.80534680 Eh
One Electron Energy -20082.24193640 Eh
Two Electron Energy 9225.43658960 Eh
Potential Energy -5055.46573354 Eh
Kinetic Energy 2483.57639603 Eh
Virial Ratio 2.03555878
MP2 Energy -2576.08970345 Eh
Dispersion correction -0.099961266 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 36.08792 -36.44635 -0.35843
y 104.74610 -101.28504 3.46106
z -30.01296 30.51635 0.50339
μ [Debye] 8.93644

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2571.88933751 Eh
CPCM Dielectric -0.02061182 Eh
Nuclear Repulsion 8284.91600929 Eh
MP2 Energy -2576.08970345 Eh
Dispersion correction -0.099961266 Eh

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