GENERAL INFO

Title: procymidone_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397462
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 1.727278
Cl2 C17 1.727217
O3 C9 1.205997
O4 C10 1.206149
N5 C10 1.389204
N5 C13 1.412353
N5 C9 1.391187
C6 C7 1.505281
C6 C11 1.498438
C6 C9 1.486220
C6 C8 1.504918
C7 C10 1.486788
C7 C8 1.503507
C7 C12 1.498446
C8 H20 1.083325
C8 H19 1.083113
C11 H21 1.089990
C11 H23 1.090057
C11 H22 1.088625
C12 H26 1.089427
C12 H25 1.088502
C12 H24 1.089518
C13 C15 1.386875
C13 C14 1.387174
C14 H27 1.081743
C14 C17 1.384198
C15 C16 1.384782
C15 H28 1.081231
C16 C18 1.385496
C17 C18 1.385913
C18 H29 1.081191

Solvation input

CPCM Dielectric -0.03229719Eh

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 -1627.72549325 Eh
Nuclear Repulsion 1520.80842027 Eh
Electronic Energy -3148.53391352 Eh
One Electron Energy -5254.19805803 Eh
Two Electron Energy 2105.66414451 Eh
Potential Energy -3251.14375444 Eh
Kinetic Energy 1623.41826119 Eh
Virial Ratio 2.00265319
Dispersion correction -0.014698008 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -36.61486 34.41890 -2.19596
y -0.12257 0.35402 0.23145
z -0.39722 0.70980 0.31258
μ [Debye] 5.66857

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1627.72549325 Eh
Final Single Point Energy -1627.74019126
CPCM Dielectric -0.03229719 Eh
Nuclear Repulsion 1520.80842027 Eh
Dispersion correction -0.014698008 Eh

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