GENERAL INFO

Title: Mancozeb_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352109
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 1.766015
S1 H17 1.337407
S2 C10 1.772161
S2 H18 1.336699
S3 C9 1.655093
S4 C10 1.651960
N5 H15 1.010367
N5 C7 1.445268
N5 C9 1.327832
N6 C10 1.329317
N6 C8 1.447847
N6 H16 1.011637
C7 H11 1.089086
C7 H12 1.089984
C7 C8 1.523741
C8 H13 1.088682
C8 H14 1.090086

Solvation input

CPCM Dielectric -0.02916945Eh

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 -1859.60903644 Eh
Nuclear Repulsion 900.83057760 Eh
Electronic Energy -2760.43961405 Eh
One Electron Energy -4354.86620785 Eh
Two Electron Energy 1594.42659380 Eh
Potential Energy -3715.39893846 Eh
Kinetic Energy 1855.78990202 Eh
Virial Ratio 2.00205796
Dispersion correction -0.008243901 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.43487 0.39071 1.82557
y -7.39258 5.19354 -2.19904
z 0.36204 -1.76642 -1.40437
μ [Debye] 8.09425

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1859.60903644 Eh
Final Single Point Energy -1859.61728034
CPCM Dielectric -0.02916945 Eh
Nuclear Repulsion 900.8305776 Eh
Dispersion correction -0.008243901 Eh

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