GENERAL INFO

Title: Mancozeb_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352102
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 1.769963
S1 H17 1.337359
S2 C10 1.769979
S2 H18 1.337365
S3 C9 1.654288
S4 C10 1.654275
N5 C9 1.327262
N5 H15 1.010571
N5 C7 1.447916
N6 C10 1.327274
N6 C8 1.447890
N6 H16 1.010585
C7 H12 1.088013
C7 H11 1.089723
C7 C8 1.521441
C8 H14 1.089705
C8 H13 1.088007

Solvation input

CPCM Dielectric -0.02702660Eh

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 -1859.60456661 Eh
Nuclear Repulsion 868.56553111 Eh
Electronic Energy -2728.17009772 Eh
One Electron Energy -4289.32662665 Eh
Two Electron Energy 1561.15652893 Eh
Potential Energy -3715.39259522 Eh
Kinetic Energy 1855.78802861 Eh
Virial Ratio 2.00205656
Dispersion correction -0.007388006 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.00153 -0.00086 -0.00239
y -2.66275 4.16109 1.49834
z -0.00530 0.00267 -0.00263
μ [Debye] 3.80850

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1859.60456661 Eh
Final Single Point Energy -1859.61195462
CPCM Dielectric -0.0270266 Eh
Nuclear Repulsion 868.56553111 Eh
Dispersion correction -0.007388006 Eh

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