GENERAL INFO

Title: propyzamide_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378322
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H11Cl2NO
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C13 1.724253
Cl2 C14 1.725288
O3 C8 1.209211
N4 H17 1.006923
N4 C5 1.462146
N4 C8 1.359074
C5 C6 1.532265
C5 C10 1.469563
C5 C7 1.531222
C6 H20 1.087895
C6 H19 1.091076
C6 H18 1.091094
C7 H21 1.089590
C7 H22 1.085808
C7 H23 1.090462
C8 C9 1.501974
C9 C11 1.390171
C9 C12 1.389430
C10 C16 1.199182
C11 C14 1.385280
C11 H24 1.081697
C12 C13 1.383185
C12 H25 1.080964
C13 C15 1.386797
C14 C15 1.384272
C15 H26 1.080556
C16 H27 1.063215

Total SCF energy

Value Units
Total Energy -1514.29794843 Eh
Nuclear Repulsion 1223.07449493 Eh
Electronic Energy -2737.37244336 Eh
One Electron Energy -4505.96570355 Eh
Two Electron Energy 1768.59326019 Eh
Potential Energy -3024.70702901 Eh
Kinetic Energy 1510.40908059 Eh
Virial Ratio 2.00257471
Dispersion correction -0.011918262 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.52113 -32.96536 0.55577
y 3.46160 -2.37196 1.08964
z -2.90667 3.33529 0.42863
μ [Debye] 3.29446

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.29794843 Eh
Final Single Point Energy -1514.30986669
Nuclear Repulsion 1223.07449493 Eh
Dispersion correction -0.011918262 Eh

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