GENERAL INFO

Title: Mancozeb_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352111
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 1.769234
S1 H17 1.336936
S2 H18 1.336935
S2 C10 1.769228
S3 C9 1.654328
S4 C10 1.654321
N5 C9 1.328885
N5 C7 1.445394
N5 H15 1.011474
N6 H16 1.011479
N6 C8 1.445408
N6 C10 1.328887
C7 H12 1.088920
C7 H11 1.089807
C7 C8 1.528097
C8 H13 1.089811
C8 H14 1.088922

Solvation input

CPCM Dielectric -0.02307994Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
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 -1859.61010320 Eh
Nuclear Repulsion 847.71347434 Eh
Electronic Energy -2707.32357754 Eh
One Electron Energy -4248.00003594 Eh
Two Electron Energy 1540.67645840 Eh
Potential Energy -3715.38816100 Eh
Kinetic Energy 1855.77805780 Eh
Virial Ratio 2.00206493
Dispersion correction -0.006803535 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00040 -0.00081 -0.00041
y 0.00459 -0.00241 0.00218
z -0.00250 0.00188 -0.00062
μ [Debye] 0.00585

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1859.6101032 Eh
Final Single Point Energy -1859.61690674
CPCM Dielectric -0.02307994 Eh
Nuclear Repulsion 847.71347434 Eh
Dispersion correction -0.006803535 Eh

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