GENERAL INFO

Title: Dazomet_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351619
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 1.749890
S1 C6 1.851276
S2 C8 1.671198
N3 C6 1.425204
N3 C7 1.454056
N3 C5 1.426329
N4 C5 1.476995
N4 C8 1.326678
N4 C9 1.451809
C5 H10 1.088624
C5 H11 1.092262
C6 H13 1.088698
C6 H12 1.089422
C7 H15 1.094784
C7 H14 1.088915
C7 H16 1.089018
C9 H19 1.090396
C9 H17 1.083719
C9 H18 1.090347

Solvation input

CPCM Dielectric -0.02614937Eh

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 -1102.49102601 Eh
Nuclear Repulsion 659.81408626 Eh
Electronic Energy -1762.30511227 Eh
One Electron Energy -2825.08694180 Eh
Two Electron Energy 1062.78182953 Eh
Potential Energy -2202.22500563 Eh
Kinetic Energy 1099.73397963 Eh
Virial Ratio 2.00250701
Dispersion correction -0.007260262 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.33760 6.44178 -2.89582
y -9.52259 7.69515 -1.82744
z -0.76421 1.34920 0.58499
μ [Debye] 8.82977

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1102.49102601 Eh
Final Single Point Energy -1102.49828627
CPCM Dielectric -0.02614937 Eh
Nuclear Repulsion 659.81408626 Eh
Dispersion correction -0.007260262 Eh

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