GENERAL INFO

Title: dicloran_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398383
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H4Cl2N2O2
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 C11 1.729060
Cl2 C12 1.729061
O3 N5 1.213779
O4 N5 1.213780
N5 C7 1.432447
N6 C8 1.333472
N6 H15 1.005997
N6 H16 1.005998
C7 C9 1.389681
C7 C10 1.389680
C8 C11 1.413496
C8 C12 1.413494
C9 H13 1.080566
C9 C11 1.371374
C10 H14 1.080567
C10 C12 1.371374

Solvation input

CPCM Dielectric -0.02128400Eh

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 -1411.39264908 Eh
Nuclear Repulsion 861.40367920 Eh
Electronic Energy -2272.79632828 Eh
One Electron Energy -3650.14602214 Eh
Two Electron Energy 1377.34969386 Eh
Potential Energy -2819.61433457 Eh
Kinetic Energy 1408.22168549 Eh
Virial Ratio 2.00225175
Dispersion correction -0.006140417 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.34606 -3.58454 -3.23847
y 0.00000 -0.00000 0.00000
z 0.00032 0.00124 0.00156
μ [Debye] 8.23155

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1411.39264908 Eh
Final Single Point Energy -1411.3987895
CPCM Dielectric -0.021284 Eh
Nuclear Repulsion 861.4036792 Eh
Dispersion correction -0.006140417 Eh

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