GENERAL INFO

Title: Mancozeb_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352110
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 1.337198
S1 C9 1.772537
S2 C10 1.768106
S2 H18 1.337283
S3 C9 1.652035
S4 C10 1.654212
N5 C9 1.329284
N5 C7 1.447088
N5 H15 1.012082
N6 C10 1.327580
N6 C8 1.445056
N6 H16 1.010201
C7 H11 1.088137
C7 H12 1.090458
C7 C8 1.521857
C8 H14 1.090172
C8 H13 1.089448

Solvation input

CPCM Dielectric -0.02988866Eh

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 -1859.60952279 Eh
Nuclear Repulsion 899.88479416 Eh
Electronic Energy -2759.49431695 Eh
One Electron Energy -4352.99661729 Eh
Two Electron Energy 1593.50230034 Eh
Potential Energy -3715.39605470 Eh
Kinetic Energy 1855.78653191 Eh
Virial Ratio 2.00206004
Dispersion correction -0.008250818 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.53961 -0.46001 -0.99961
y -5.43881 5.04723 -0.39157
z -5.38466 2.28841 -3.09626
μ [Debye] 8.32971

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1859.60952279 Eh
Final Single Point Energy -1859.61777361
CPCM Dielectric -0.02988866 Eh
Nuclear Repulsion 899.88479416 Eh
Dispersion correction -0.008250818 Eh

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