GENERAL INFO

Title: Dazomet_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351621
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 1.752262
S1 C6 1.855436
S2 C8 1.669492
N3 C6 1.421839
N3 C7 1.451169
N3 C5 1.423435
N4 C5 1.477110
N4 C8 1.328368
N4 C9 1.450371
C5 H10 1.089342
C5 H11 1.093230
C6 H13 1.089472
C6 H12 1.089820
C7 H15 1.095954
C7 H14 1.089712
C7 H16 1.089657
C9 H19 1.091046
C9 H17 1.084362
C9 H18 1.090868

Solvation input

CPCM Dielectric -0.02239568Eh

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 -1102.49286983 Eh
Nuclear Repulsion 659.51470609 Eh
Electronic Energy -1762.00757592 Eh
One Electron Energy -2824.51935249 Eh
Two Electron Energy 1062.51177657 Eh
Potential Energy -2202.22379928 Eh
Kinetic Energy 1099.73092945 Eh
Virial Ratio 2.00251147
Dispersion correction -0.007282815 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.41388 6.60247 -2.81141
y -9.55934 7.80233 -1.75701
z -0.97393 1.48379 0.50986
μ [Debye] 8.52586

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1102.49286983 Eh
Final Single Point Energy -1102.50015264
CPCM Dielectric -0.02239568 Eh
Nuclear Repulsion 659.51470609 Eh
Dispersion correction -0.007282815 Eh

Report data Creative Commons License
This HTML file Creative Commons License