GENERAL INFO

Title: Mancozeb_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352113
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 1.770143
S1 H17 1.334507
S2 C10 1.770113
S2 H18 1.334503
S3 C9 1.643734
S4 C10 1.643732
N5 C9 1.335951
N5 H15 1.007370
N5 C7 1.445691
N6 C10 1.335977
N6 C8 1.445694
N6 H16 1.007360
C7 H12 1.088543
C7 H11 1.090908
C7 C8 1.525735
C8 H14 1.090915
C8 H13 1.088553

Total SCF energy

Value Units
Total Energy -1859.58579777 Eh
Nuclear Repulsion 874.06521408 Eh
Electronic Energy -2733.65101184 Eh
One Electron Energy -4300.92150970 Eh
Two Electron Energy 1567.27049786 Eh
Potential Energy -3715.43243415 Eh
Kinetic Energy 1855.84663638 Eh
Virial Ratio 2.00201480
Dispersion correction -0.007449389 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00044 -0.00090 -0.00045
y -3.11880 3.96157 0.84277
z -0.00153 0.00141 -0.00012
μ [Debye] 2.14215

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1859.58579777 Eh
Final Single Point Energy -1859.59324715
Nuclear Repulsion 874.06521408 Eh
Dispersion correction -0.007449389 Eh

Report data Creative Commons License
This HTML file Creative Commons License