GENERAL INFO

Title: Mancozeb_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352103
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 1.764900
S1 H17 1.337190
S2 C10 1.770970
S2 H18 1.336580
S3 C9 1.655987
S4 C10 1.653408
N5 H15 1.011424
N5 C7 1.446449
N5 C9 1.327788
N6 C10 1.328522
N6 C8 1.448197
N6 H16 1.011822
C7 H11 1.088671
C7 H12 1.089221
C7 C8 1.521428
C8 H13 1.088148
C8 H14 1.089454

Solvation input

CPCM Dielectric -0.03421096Eh

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 -1859.60375449 Eh
Nuclear Repulsion 904.86757721 Eh
Electronic Energy -2764.47133170 Eh
One Electron Energy -4362.94519244 Eh
Two Electron Energy 1598.47386074 Eh
Potential Energy -3715.39649521 Eh
Kinetic Energy 1855.79274071 Eh
Virial Ratio 2.00205358
Dispersion correction -0.008309562 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.39228 0.50448 1.89675
y -7.49773 5.15297 -2.34476
z 0.32716 -1.83113 -1.50397
μ [Debye] 8.56608

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1859.60375449 Eh
Final Single Point Energy -1859.61206406
CPCM Dielectric -0.03421096 Eh
Nuclear Repulsion 904.86757721 Eh
Dispersion correction -0.008309562 Eh

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