GENERAL INFO

Title: /9c-etjohnphos/9c-etjohnphos-11-c4/9c-etjohnphos-11-c4-orcasp 9c-etjohnphos-11-c4-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3090
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C26H29O2PPd
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 C8 2.232425
Pd1 O4 2.032810
Pd1 O2 1.974400
Pd1 C7 2.271251
Pd1 P24 2.314239
O2 H3 0.987950
O4 H5 0.978580
H6 C7 1.100339
C7 C8 1.420767
C7 C9 1.438426
C8 C12 1.447766
C8 H19 1.100342
C9 C10 1.375596
C9 H17 1.100367
C10 H18 1.100325
C10 C11 1.438627
C11 C16 1.421247
C11 C12 1.437237
C12 C13 1.417811
C13 C14 1.393235
C13 H22 1.101057
C14 C15 1.415735
C14 H23 1.100421
C15 C16 1.392937
C15 H20 1.100488
C16 H21 1.101294
P24 C25 1.849874
P24 C46 1.852904
P24 C53 1.855766
C25 C26 1.425443
C25 C44 1.410347
C26 C27 1.491828
C26 C38 1.411144
C27 C36 1.413052
C27 C28 1.409608
C28 H35 1.097819
C28 C29 1.401927
C29 C31 1.402349
C29 H30 1.100081
C31 C33 1.405083
C31 H32 1.100491
C33 C36 1.401906
C33 H34 1.100735
C36 H37 1.101093
C38 C40 1.401491
C38 H39 1.100718
C40 H43 1.100533
C40 C41 1.401190
C41 C44 1.402017
C41 H42 1.100714
C44 H45 1.097695
C46 H47 1.108078
C46 C49 1.525334
C46 H48 1.106116
C49 H51 1.109414
C49 H50 1.109047
C49 H52 1.108710
C53 H55 1.107510
C53 H54 1.110358
C53 C56 1.529595
C56 H58 1.108626
C56 H59 1.108434
C56 H57 1.107939

Solvation input

CPCM Dielectric -0.01814434Eh

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 -1623.69556989 Eh
Nuclear Repulsion 3611.00962376 Eh
Electronic Energy -5234.70519365 Eh
One Electron Energy -9458.53550157 Eh
Two Electron Energy 4223.83030792 Eh
Potential Energy -3162.52501033 Eh
Kinetic Energy 1538.82944043 Eh
Virial Ratio 2.05514980
MP2 Energy -1626.21503241 Eh
Dispersion correction -0.060933664 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 65.28613 -65.21685 0.06927
y -100.59679 97.54242 -3.05437
z 47.58922 -45.76483 1.82439
μ [Debye] 9.04479

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1623.69556989 Eh
CPCM Dielectric -0.01814434 Eh
Nuclear Repulsion 3611.00962376 Eh
MP2 Energy -1626.21503241 Eh
Dispersion correction -0.060933664 Eh

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