GENERAL INFO

Title: Mancozeb_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352107
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 1.767502
S1 H17 1.338057
S2 C10 1.772649
S2 H18 1.337228
S3 C9 1.655527
S4 C10 1.652379
N5 C9 1.327576
N5 H15 1.011535
N5 C7 1.444823
N6 C10 1.328853
N6 C8 1.447360
N6 H16 1.011541
C7 H11 1.090363
C7 H12 1.088889
C7 C8 1.522104
C8 H14 1.088597
C8 H13 1.090629

Solvation input

CPCM Dielectric -0.02956614Eh

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 -1859.60944110 Eh
Nuclear Repulsion 896.06797437 Eh
Electronic Energy -2755.67741547 Eh
One Electron Energy -4345.31022376 Eh
Two Electron Energy 1589.63280830 Eh
Potential Energy -3715.39205755 Eh
Kinetic Energy 1855.78261645 Eh
Virial Ratio 2.00206211
Dispersion correction -0.008157541 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.67015 0.54959 1.21975
y -4.62083 4.58145 -0.03938
z 5.86641 -2.89560 2.97081
μ [Debye] 8.16351

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1859.6094411 Eh
Final Single Point Energy -1859.61759864
CPCM Dielectric -0.02956614 Eh
Nuclear Repulsion 896.06797437 Eh
Dispersion correction -0.008157541 Eh

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