GENERAL INFO

Title: Dazomet_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351620
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C5H10N2S2
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 C8 1.751413
S1 C6 1.851758
S2 C8 1.666217
N3 C7 1.450513
N3 C6 1.421514
N3 C5 1.421554
N4 C5 1.480900
N4 C8 1.328494
N4 C9 1.452435
C5 H10 1.092982
C5 H11 1.088357
C6 H13 1.089844
C6 H12 1.089598
C7 H15 1.095954
C7 H16 1.089666
C7 H14 1.089789
C9 H18 1.089619
C9 H19 1.089289
C9 H17 1.087314

Solvation input

CPCM Dielectric -0.02223695Eh

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 -1102.49382036 Eh
Nuclear Repulsion 659.52977070 Eh
Electronic Energy -1762.02359106 Eh
One Electron Energy -2824.58525480 Eh
Two Electron Energy 1062.56166374 Eh
Potential Energy -2202.22842656 Eh
Kinetic Energy 1099.73460620 Eh
Virial Ratio 2.00250898
Dispersion correction -0.007209482 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.35036 6.60098 -2.74939
y -9.33032 7.60121 -1.72911
z 0.00308 -0.76684 -0.76376
μ [Debye] 8.48072

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1102.49382036 Eh
Final Single Point Energy -1102.50102984
CPCM Dielectric -0.02223695 Eh
Nuclear Repulsion 659.5297707 Eh
Dispersion correction -0.007209482 Eh

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