GENERAL INFO

Title: Mancozeb_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352112
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 1.767770
S1 H17 1.337166
S2 C10 1.767775
S2 H18 1.337164
S3 C9 1.657018
S4 C10 1.657016
N5 H15 1.011858
N5 C7 1.443341
N5 C9 1.328787
N6 C8 1.443335
N6 C10 1.328776
N6 H16 1.011856
C7 C8 1.529446
C7 H11 1.087874
C7 H12 1.090141
C8 H14 1.087872
C8 H13 1.090140

Solvation input

CPCM Dielectric -0.02315483Eh

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 -1859.60941296 Eh
Nuclear Repulsion 932.70331736 Eh
Electronic Energy -2792.31273032 Eh
One Electron Energy -4418.56653038 Eh
Two Electron Energy 1626.25380006 Eh
Potential Energy -3715.40131800 Eh
Kinetic Energy 1855.79190504 Eh
Virial Ratio 2.00205708
Dispersion correction -0.009330681 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00111 -0.00084 0.00027
y -8.07425 6.50902 -1.56523
z -0.00078 0.00069 -0.00009
μ [Debye] 3.97850

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1859.60941296 Eh
Final Single Point Energy -1859.61874364
CPCM Dielectric -0.02315483 Eh
Nuclear Repulsion 932.70331736 Eh
Dispersion correction -0.009330681 Eh

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