GENERAL INFO

Title: /base-reactants/base-reactants-pdoac2 base-reactants-pdoac2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/179
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C4H6O4Pd
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 O2 2.074048
Pd1 O15 2.074549
Pd1 O3 2.074071
Pd1 O14 2.074473
O2 C9 1.284523
O3 C4 1.284519
C4 C5 1.494379
C4 O14 1.284503
C5 H8 1.109547
C5 H7 1.105583
C5 H6 1.105667
C9 C10 1.494379
C9 O15 1.284498
C10 H11 1.109554
C10 H12 1.105584
C10 H13 1.105666

Solvation input

CPCM Dielectric -0.00715784Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -583.33174044 Eh
Nuclear Repulsion 560.72576657 Eh
Electronic Energy -1144.05750701 Eh
One Electron Energy -1965.33000185 Eh
Two Electron Energy 821.27249484 Eh
Potential Energy -1085.62534557 Eh
Kinetic Energy 502.29360513 Eh
Virial Ratio 2.16133619
MP2 Energy -584.3367829 Eh
Dispersion correction -0.007677956 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00090 -0.00096 -0.00007
y 0.00129 -0.00118 0.00011
z 0.00303 -0.00292 0.00011
μ [Debye] 0.00044

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -583.33174044 Eh
CPCM Dielectric -0.00715784 Eh
Nuclear Repulsion 560.72576657 Eh
MP2 Energy -584.3367829 Eh
Dispersion correction -0.007677956 Eh

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