Title: /3e-pcy3/3e-pcy3-6omee14-et1/3e-pcy3-6omee14-et1-orcasp 3e_pcy3_6omee14_et1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5688
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C35H56BO5PPd
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 O15 2.101178
Pd1 O25 1.982981
Pd1 C79 2.298501
Pd1 C80 2.367923
Pd1 P27 2.283254
H2 C6 1.108714
H3 C5 1.109333
H4 C5 1.108174
C5 C12 1.529648
C5 H9 1.105695
C6 C11 1.540366
C6 H8 1.108791
C6 H7 1.108386
H10 C13 1.105638
C11 C12 1.581735
C11 O21 1.434523
C11 C13 1.528541
C12 C20 1.539571
C12 O16 1.428615
C13 H22 1.109236
C13 H14 1.109129
O15 B19 1.578944
O15 H17 0.975902
O16 B19 1.446451
H18 C20 1.108558
B19 O21 1.464030
B19 C79 1.635390
C20 H23 1.107624
C20 H24 1.107545
O25 H26 0.979132
P27 C44 1.863717
P27 C36 1.869593
P27 C62 1.854399
C28 H43 1.113989
C28 H42 1.110114
C28 C39 1.533683
C28 C29 1.532827
C29 H31 1.110144
C29 C30 1.532257
C29 H32 1.112497
C30 C33 1.535389
C30 H35 1.110731
C30 H34 1.113918
C33 H38 1.112707
C33 H37 1.110361
C33 C36 1.539752
C36 H76 1.114187
C36 C39 1.543261
C39 H40 1.109295
C39 H41 1.112414
C44 H78 1.114626
C44 C55 1.538713
C44 C45 1.541426
C45 H47 1.109481
C45 C46 1.534656
C45 H48 1.109939
C46 C49 1.534351
C46 H50 1.113472
C46 H51 1.109848
C49 H53 1.110064
C49 H54 1.113576
C49 C52 1.534034
C52 H57 1.110240
C52 H56 1.113415
C52 C55 1.536580
C55 H58 1.110221
C55 H59 1.111605
C60 H74 1.110282
C60 H75 1.112236
C60 C61 1.534019
C60 C69 1.533779
C61 H64 1.112948
C61 H63 1.108422
C61 C62 1.539687
C62 C65 1.538171
C62 H77 1.115238
C65 H68 1.111511
C65 H67 1.109160
C65 C66 1.537499
C66 H71 1.110453
C66 H70 1.112861
C66 C69 1.533995
C69 H73 1.114002
C69 H72 1.110281
C79 C80 1.417363
C79 C81 1.443339
C80 H91 1.103240
C80 C84 1.440430
C81 H89 1.101117
C81 C82 1.377814
C82 C83 1.438295
C82 H90 1.101791
C83 C88 1.415540
C83 C84 1.441155
C84 C85 1.417233
C85 H93 1.101122
C85 C86 1.391371
C86 C87 1.423567
C86 H94 1.098005
C87 O95 1.361866
C87 C88 1.398824
C88 H92 1.099912
O95 C96 1.414347
C96 H99 1.105883
C96 H98 1.113399
C96 H97 1.113376

Solvation input

CPCM Dielectric -0.01609081Eh

Parameters:

Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):

Pd 2.0200
H 1.2000
C 1.8500
O 2.2940
B 1.9200
P 2.1200

Total SCF energy

Value Units
Total Energy -2231.74527622 Eh
Nuclear Repulsion 6490.67243223 Eh
Electronic Energy -8722.41770844 Eh
One Electron Energy -16034.45914362 Eh
Two Electron Energy 7312.04143517 Eh
Potential Energy -4376.29280949 Eh
Kinetic Energy 2144.54753327 Eh
Virial Ratio 2.04066021
MP2 Energy -2235.40197571 Eh
Dispersion correction -0.084343768 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x -50.19542 48.13922 -2.05620
y 41.94718 -42.73921 -0.79203
z 15.16398 -15.38078 -0.21680
μ [Debye] 5.62781

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2231.74527622 Eh
CPCM Dielectric -0.01609081 Eh
Nuclear Repulsion 6490.67243223 Eh
MP2 Energy -2235.40197571 Eh
Dispersion correction -0.084343768 Eh

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