GENERAL INFO

Title: Mancozeb_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352101
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 1.766468
S1 H17 1.336990
S2 C10 1.771092
S2 H18 1.336987
S3 C9 1.655414
S4 C10 1.653618
N5 C9 1.327840
N5 H15 1.011599
N5 C7 1.446048
N6 C10 1.328603
N6 C8 1.447629
N6 H16 1.011893
C7 H11 1.089509
C7 H12 1.088679
C7 C8 1.520842
C8 H14 1.087896
C8 H13 1.089624

Solvation input

CPCM Dielectric -0.03455015Eh

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 -1859.60403941 Eh
Nuclear Repulsion 902.29510189 Eh
Electronic Energy -2761.89914129 Eh
One Electron Energy -4357.76865086 Eh
Two Electron Energy 1595.86950957 Eh
Potential Energy -3715.39298468 Eh
Kinetic Energy 1855.78894527 Eh
Virial Ratio 2.00205578
Dispersion correction -0.008306123 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.69058 0.59221 1.28280
y -4.72580 4.66930 -0.05650
z 5.94140 -2.79773 3.14368
μ [Debye] 8.63144

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1859.60403941 Eh
Final Single Point Energy -1859.61234553
CPCM Dielectric -0.03455015 Eh
Nuclear Repulsion 902.29510189 Eh
Dispersion correction -0.008306123 Eh

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