GENERAL INFO

Title: Mancozeb_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352108
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 1.771047
S1 H17 1.337507
S2 C10 1.771064
S2 H18 1.337511
S3 C9 1.653718
S4 C10 1.653708
N5 C9 1.327585
N5 H15 1.010632
N5 C7 1.447538
N6 C10 1.327589
N6 C8 1.447511
N6 H16 1.010652
C7 H12 1.088597
C7 H11 1.090042
C7 C8 1.522804
C8 H14 1.090024
C8 H13 1.088591

Solvation input

CPCM Dielectric -0.02349732Eh

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 -1859.61053340 Eh
Nuclear Repulsion 868.68672694 Eh
Electronic Energy -2728.29726034 Eh
One Electron Energy -4289.64089693 Eh
Two Electron Energy 1561.34363658 Eh
Potential Energy -3715.39645991 Eh
Kinetic Energy 1855.78592651 Eh
Virial Ratio 2.00206091
Dispersion correction -0.007401053 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.00153 -0.00083 -0.00236
y -2.70045 4.11272 1.41226
z -0.00522 0.00285 -0.00237
μ [Debye] 3.58970

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1859.6105334 Eh
Final Single Point Energy -1859.61793445
CPCM Dielectric -0.02349732 Eh
Nuclear Repulsion 868.68672694 Eh
Dispersion correction -0.007401053 Eh

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