GENERAL INFO

Title: propyzamide_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/279288
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H11Cl2NO
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
Cl1 C13 1.728153
Cl2 C14 1.727885
O3 C8 1.224465
N4 C5 1.463543
N4 C8 1.339591
N4 H17 1.009493
C5 C7 1.530699
C5 C6 1.529873
C5 C10 1.471237
C6 H18 1.090714
C6 H19 1.089987
C6 H20 1.088104
C7 H23 1.089983
C7 H21 1.089606
C7 H22 1.087186
C8 C9 1.498168
C9 C11 1.390557
C9 C12 1.390465
C10 C16 1.201273
C11 C14 1.385033
C11 H24 1.081711
C12 C13 1.382831
C12 H25 1.081177
C13 C15 1.386041
C14 C15 1.384811
C15 H26 1.081240
C16 H27 1.067335

Solvation input

CPCM Dielectric -0.03507651Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1514.31223645 Eh
Nuclear Repulsion 1222.97398834 Eh
Electronic Energy -2737.28622479 Eh
One Electron Energy -4505.98380734 Eh
Two Electron Energy 1768.69758255 Eh
Potential Energy -3024.67761268 Eh
Kinetic Energy 1510.36537623 Eh
Virial Ratio 2.00261318
Dispersion correction -0.011930364 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.54042 -32.84936 0.69106
y 3.68981 -1.49192 2.19789
z -2.83235 3.41177 0.57942
μ [Debye] 6.03859

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.31223645 Eh
CPCM Dielectric -0.03507651 Eh
Nuclear Repulsion 1222.97398834 Eh
Dispersion correction -0.011930364 Eh

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