GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cne03-ec1/3t-tbujohnphos-6cne03-ec1-orcasp 3t_tbujohnphos_6cne03_ec1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5332
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C37H47BNO4PPd
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 O17 2.135045
Pd1 O2 1.997604
Pd1 P27 2.292692
O2 H3 0.980462
H4 C8 1.108464
H5 C7 1.109242
H6 C7 1.108133
C7 C14 1.529361
C7 H11 1.105594
C8 C13 1.538878
C8 H10 1.108382
C8 H9 1.108557
H12 C15 1.109310
C13 C15 1.528909
C13 O23 1.433486
C13 C14 1.583282
C14 C22 1.539366
C14 O18 1.430662
C15 H16 1.106231
C15 H24 1.109004
O17 H19 0.978387
O17 B21 1.541617
O18 B21 1.445117
H20 C22 1.108414
B21 O23 1.467471
B21 C75 1.655518
C22 H26 1.107160
C22 H25 1.107617
P27 C29 1.876798
P27 C28 1.926984
P27 C30 1.910475
C28 C36 1.536143
C28 C35 1.539019
C28 C34 1.540596
C29 C55 1.426430
C29 C59 1.420450
C30 C31 1.545603
C30 C33 1.534948
C30 C32 1.535675
C31 H40 1.103723
C31 H42 1.110258
C31 H41 1.108353
C32 H44 1.102200
C32 H43 1.105715
C32 H45 1.110235
C33 H39 1.101683
C33 H38 1.110408
C33 H37 1.106582
C34 H54 1.110616
C34 H52 1.106970
C34 H53 1.105698
C35 H48 1.110595
C35 H46 1.105776
C35 H47 1.106619
C36 H49 1.110683
C36 H51 1.107095
C36 H50 1.105781
C55 C56 1.416328
C55 C60 1.498969
C56 C57 1.399365
C56 H61 1.100511
C57 H63 1.100516
C57 C58 1.400455
C58 H64 1.100333
C58 C59 1.399118
C59 H62 1.103910
C60 C69 1.410479
C60 C65 1.411167
C65 C66 1.403357
C65 H72 1.098725
C66 H73 1.100602
C66 C67 1.403894
C67 C68 1.403422
C67 H70 1.100399
C68 C69 1.402711
C68 H71 1.100690
C69 H74 1.098882
C75 C77 1.444083
C75 C76 1.401361
C76 C80 1.425155
C76 H87 1.098480
C77 H85 1.101027
C77 C78 1.381906
C78 C79 1.433173
C78 H86 1.101500
C79 C80 1.441077
C79 C84 1.417542
C80 C81 1.423834
C81 H89 1.100421
C81 C82 1.385093
C82 H90 1.099131
C82 C83 1.430906
C83 C84 1.401438
C83 C91 1.433761
C84 H88 1.100027
C91 N92 1.174705

Solvation input

CPCM Dielectric -0.02008222Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
C 1.8500
B 1.9200
P 2.1200
N 1.8900

Total SCF energy

Value Units
Total Energy -2281.88621201 Eh
Nuclear Repulsion 6781.23331427 Eh
Electronic Energy -9063.11952628 Eh
One Electron Energy -16677.04009781 Eh
Two Electron Energy 7613.92057153 Eh
Potential Energy -4476.33417409 Eh
Kinetic Energy 2194.44796209 Eh
Virial Ratio 2.03984521
MP2 Energy -2285.60011401 Eh
Dispersion correction -0.092479411 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -68.79635 66.92102 -1.87533
y 71.13581 -72.53838 -1.40257
z 71.65097 -70.39018 1.26078
μ [Debye] 6.76024

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2281.88621201 Eh
CPCM Dielectric -0.02008222 Eh
Nuclear Repulsion 6781.23331427 Eh
MP2 Energy -2285.60011401 Eh
Dispersion correction -0.092479411 Eh

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