GENERAL INFO

Title: procymidone_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397461
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C13H11Cl2NO2
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 C16 1.726116
Cl2 C17 1.725937
O3 C9 1.206827
O4 C10 1.206625
N5 C10 1.386681
N5 C13 1.415067
N5 C9 1.386575
C6 C7 1.506407
C6 C9 1.487852
C6 C8 1.504213
C6 C11 1.498781
C7 C10 1.487561
C7 C12 1.498403
C7 C8 1.503821
C8 H20 1.083336
C8 H19 1.083197
C11 H23 1.089771
C11 H21 1.088691
C11 H22 1.089940
C12 H25 1.089748
C12 H24 1.088837
C12 H26 1.089849
C13 C15 1.385414
C13 C14 1.385755
C14 C17 1.384537
C14 H27 1.081308
C15 C16 1.385073
C15 H28 1.081314
C16 C18 1.385472
C17 C18 1.385436
C18 H29 1.081237

Solvation input

CPCM Dielectric -0.03363510Eh

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 -1627.72469322 Eh
Nuclear Repulsion 1519.79650425 Eh
Electronic Energy -3147.52119747 Eh
One Electron Energy -5252.17175429 Eh
Two Electron Energy 2104.65055682 Eh
Potential Energy -3251.15459498 Eh
Kinetic Energy 1623.42990176 Eh
Virial Ratio 2.00264550
Dispersion correction -0.014697567 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -36.59688 34.47886 -2.11801
y 0.45425 -0.61424 -0.15998
z -0.44441 0.73813 0.29372
μ [Debye] 5.45027

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1627.72469322 Eh
Final Single Point Energy -1627.73939079
CPCM Dielectric -0.0336351 Eh
Nuclear Repulsion 1519.79650425 Eh
Dispersion correction -0.014697567 Eh

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