GENERAL INFO

Title: Mancozeb_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352105
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C4H8N2S4
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
S1 C9 1.768081
S1 H17 1.336850
S2 H18 1.336849
S2 C10 1.768069
S3 C9 1.655308
S4 C10 1.655304
N5 C9 1.328438
N5 C7 1.446192
N5 H15 1.011592
N6 H16 1.011598
N6 C8 1.446204
N6 C10 1.328443
C7 H12 1.088396
C7 H11 1.089285
C7 C8 1.526396
C8 H13 1.089290
C8 H14 1.088399

Solvation input

CPCM Dielectric -0.02635842Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1859.60447131 Eh
Nuclear Repulsion 848.29201674 Eh
Electronic Energy -2707.89648805 Eh
One Electron Energy -4249.11199001 Eh
Two Electron Energy 1541.21550195 Eh
Potential Energy -3715.38427421 Eh
Kinetic Energy 1855.77980290 Eh
Virial Ratio 2.00206095
Dispersion correction -0.006807938 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00036 -0.00083 -0.00047
y 0.00437 -0.00228 0.00209
z -0.00242 0.00179 -0.00063
μ [Debye] 0.00566

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1859.60447131 Eh
Final Single Point Energy -1859.61127925
CPCM Dielectric -0.02635842 Eh
Nuclear Repulsion 848.29201674 Eh
Dispersion correction -0.006807938 Eh

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