GENERAL INFO

Title: Mancozeb_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352104
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 H17 1.336429
S1 C9 1.770889
S2 C10 1.766521
S2 H18 1.336820
S3 C9 1.653120
S4 C10 1.654555
N5 C9 1.328220
N5 C7 1.447401
N5 H15 1.011564
N6 C10 1.327137
N6 C8 1.446156
N6 H16 1.011617
C7 H11 1.087490
C7 H12 1.089743
C7 C8 1.519887
C8 H14 1.089350
C8 H13 1.088645

Solvation input

CPCM Dielectric -0.03496235Eh

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 -1859.60414179 Eh
Nuclear Repulsion 904.07341787 Eh
Electronic Energy -2763.67755966 Eh
One Electron Energy -4361.36179232 Eh
Two Electron Energy 1597.68423266 Eh
Potential Energy -3715.40179940 Eh
Kinetic Energy 1855.79765761 Eh
Virial Ratio 2.00205113
Dispersion correction -0.008342353 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.52560 -0.53043 -1.05604
y -5.49280 5.07458 -0.41822
z -5.42832 2.16396 -3.26436
μ [Debye] 8.78527

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1859.60414179 Eh
Final Single Point Energy -1859.61248414
CPCM Dielectric -0.03496235 Eh
Nuclear Repulsion 904.07341787 Eh
Dispersion correction -0.008342353 Eh

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