GENERAL INFO

Title: Mancozeb_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352106
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 1.765820
S1 H17 1.336946
S2 C10 1.765814
S2 H18 1.336939
S3 C9 1.657472
S4 C10 1.657469
N5 H15 1.012411
N5 C7 1.444372
N5 C9 1.329779
N6 C8 1.444364
N6 C10 1.329770
N6 H16 1.012406
C7 C8 1.527291
C7 H11 1.087452
C7 H12 1.089371
C8 H14 1.087458
C8 H13 1.089372

Solvation input

CPCM Dielectric -0.02580661Eh

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 -1859.60304199 Eh
Nuclear Repulsion 939.85594933 Eh
Electronic Energy -2799.45899132 Eh
One Electron Energy -4432.83503713 Eh
Two Electron Energy 1633.37604581 Eh
Potential Energy -3715.40447170 Eh
Kinetic Energy 1855.80142971 Eh
Virial Ratio 2.00204850
Dispersion correction -0.009500925 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00081 -0.00069 0.00012
y -8.14215 6.50508 -1.63707
z -0.00095 0.00090 -0.00004
μ [Debye] 4.16110

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1859.60304199 Eh
Final Single Point Energy -1859.61254292
CPCM Dielectric -0.02580661 Eh
Nuclear Repulsion 939.85594933 Eh
Dispersion correction -0.009500925 Eh

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