GENERAL INFO

Title: /3q-ruphos/3q-ruphos-21-t4/3q-ruphos-21-t4-orcasp 3q-ruphos-21-t4-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4004
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C40H53O4PPd
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 P24 2.261117
Pd1 O4 2.036701
Pd1 C8 2.340764
Pd1 O2 2.026063
O2 H3 0.979206
O4 H6 0.979783
H5 C7 1.099956
C7 C9 1.428498
C7 C8 1.409020
C8 C12 1.438726
C8 H19 1.100235
C9 C10 1.380299
C9 H17 1.099868
C10 H18 1.101291
C10 C11 1.432791
C11 C12 1.437730
C11 C16 1.421532
C12 C13 1.420096
C13 H22 1.101067
C13 C14 1.390274
C14 C15 1.418224
C14 H23 1.100630
C15 H20 1.100683
C15 C16 1.390246
C16 H21 1.101263
P24 C59 1.843924
P24 C25 1.869703
P24 C42 1.879691
C25 C26 1.535912
C25 H38 1.110613
C25 C39 1.538563
C26 H37 1.114289
C26 H36 1.108028
C26 C27 1.537757
C27 H29 1.112840
C27 H28 1.110642
C27 C30 1.532974
C30 H31 1.110583
C30 H32 1.113901
C30 C33 1.533142
C33 H34 1.112151
C33 C39 1.534151
C33 H35 1.110338
C39 H41 1.107577
C39 H40 1.112371
C42 C56 1.544837
C42 H55 1.116353
C42 C43 1.542567
C43 C44 1.534837
C43 H54 1.110734
C43 H53 1.106932
C44 C47 1.533055
C44 H45 1.110659
C44 H46 1.114883
C47 H49 1.112635
C47 C50 1.531671
C47 H48 1.110806
C50 H52 1.110350
C50 H51 1.114353
C50 C56 1.533113
C56 H58 1.105993
C56 H57 1.109256
C59 C68 1.417838
C59 C60 1.413794
C60 H67 1.099348
C60 C61 1.399957
C61 C63 1.403178
C61 H62 1.100505
C63 C65 1.399349
C63 H64 1.100663
C65 H66 1.100331
C65 C68 1.411306
C68 C69 1.493284
C69 C70 1.417450
C69 C88 1.417125
C70 C82 1.411756
C70 O71 1.362502
O71 C72 1.447267
C72 C73 1.526531
C72 H81 1.111860
C72 C77 1.522566
C73 H74 1.107701
C73 H75 1.108357
C73 H76 1.108766
C77 H80 1.107840
C77 H79 1.107788
C77 H78 1.108758
C82 H83 1.096089
C82 C84 1.399570
C84 H87 1.100683
C84 C85 1.402401
C85 H86 1.096747
C85 C88 1.412983
C88 O89 1.359532
O89 C90 1.444226
C90 C91 1.523217
C90 H95 1.113281
C90 C96 1.529099
C91 H92 1.107935
C91 H93 1.107204
C91 H94 1.108815
C96 H98 1.106974
C96 H99 1.108431
C96 H97 1.107778

Solvation input

CPCM Dielectric -0.01709717Eh

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
P 2.1200

Total SCF energy

Value Units
Total Energy -2319.94193537 Eh
Nuclear Repulsion 7300.19725945 Eh
Electronic Energy -9620.13919482 Eh
One Electron Energy -17769.91071601 Eh
Two Electron Energy 8149.77152119 Eh
Potential Energy -4552.21521104 Eh
Kinetic Energy 2232.27327567 Eh
Virial Ratio 2.03927326
MP2 Energy -2323.76982653 Eh
Dispersion correction -0.094933072 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 65.67547 -64.42472 1.25075
y -60.86382 60.96700 0.10319
z -23.18565 23.65721 0.47157
μ [Debye] 3.40772

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2319.94193537 Eh
CPCM Dielectric -0.01709717 Eh
Nuclear Repulsion 7300.19725945 Eh
MP2 Energy -2323.76982653 Eh
Dispersion correction -0.094933072 Eh

Report data Creative Commons License
This HTML file Creative Commons License