Title: /9d-mejohnphos/9d-mejohnphos-19-t3 9d-mejohnphos-19-t3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/492
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C24H25O2PPd
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 C7 2.019838
Pd1 O4 2.208309
Pd1 O2 1.986316
Pd1 P24 2.356559
O2 H3 0.977370
O4 H5 0.983835
O4 H6 0.986717
C7 C9 1.433999
C7 C8 1.395631
C8 H19 1.103417
C8 C12 1.427451
C9 C10 1.390803
C9 H17 1.105169
C10 C11 1.424355
C10 H18 1.102551
C11 C16 1.426126
C11 C12 1.444329
C12 C13 1.427517
C13 C14 1.386912
C13 H22 1.101717
C14 C15 1.422352
C14 H23 1.100936
C15 H20 1.100665
C15 C16 1.387041
C16 H21 1.101760
P24 C25 1.848866
P24 C50 1.849985
P24 C46 1.835671
C25 C26 1.421066
C25 C44 1.409425
C26 C27 1.496000
C26 C38 1.409279
C27 C36 1.414276
C27 C28 1.409623
C28 C30 1.406524
C28 H29 1.100851
C30 H31 1.100712
C30 C32 1.408633
C32 C34 1.405043
C32 H33 1.100819
C34 H35 1.099695
C34 C36 1.404632
C36 H37 1.099555
C38 C40 1.401982
C38 H39 1.100738
C40 H41 1.100505
C40 C42 1.401665
C42 H43 1.100565
C42 C44 1.402146
C44 H45 1.099323
C46 H47 1.107819
C46 H48 1.107472
C46 H49 1.107865
C50 H53 1.106689
C50 H51 1.108113
C50 H52 1.107954

Solvation input

CPCM Dielectric -0.01657625Eh

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 -1545.35354608 Eh
Nuclear Repulsion 3004.44487602 Eh
Electronic Energy -4549.79842210 Eh
One Electron Energy -8143.11352669 Eh
Two Electron Energy 3593.31510459 Eh
Potential Energy -3006.23636164 Eh
Kinetic Energy 1460.88281556 Eh
Virial Ratio 2.05782170
MP2 Energy -1547.69225014 Eh
Dispersion correction -0.051288748 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 58.57574 -57.58626 0.98948
y 35.86448 -37.34793 -1.48345
z 14.37636 -12.32939 2.04698
μ [Debye] 6.90031

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1545.35354608 Eh
CPCM Dielectric -0.01657625 Eh
Nuclear Repulsion 3004.44487602 Eh
MP2 Energy -1547.69225014 Eh
Dispersion correction -0.051288748 Eh

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