GENERAL INFO

Title: Mancozeb_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352114
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 1.768629
S1 H17 1.334452
S2 H18 1.334447
S2 C10 1.768636
S3 C9 1.644419
S4 C10 1.644418
N5 C9 1.337203
N5 C7 1.443917
N5 H15 1.007810
N6 C8 1.443922
N6 H16 1.007810
N6 C10 1.337200
C7 H12 1.089164
C7 H11 1.090416
C7 C8 1.529167
C8 H13 1.090417
C8 H14 1.089165

Total SCF energy

Value Units
Total Energy -1859.58536969 Eh
Nuclear Repulsion 849.97278407 Eh
Electronic Energy -2709.55815376 Eh
One Electron Energy -4252.84727028 Eh
Two Electron Energy 1543.28911652 Eh
Potential Energy -3715.42253154 Eh
Kinetic Energy 1855.83716185 Eh
Virial Ratio 2.00201969
Dispersion correction -0.006763245 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.00024 -0.00039 -0.00063
y 0.00177 -0.00144 0.00033
z -0.00223 0.00186 -0.00037
μ [Debye] 0.00204

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1859.58536969 Eh
Final Single Point Energy -1859.59213293
Nuclear Repulsion 849.97278407 Eh
Dispersion correction -0.006763245 Eh

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