GENERAL INFO

Title: prothiocarb_CONF63_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397792
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H18N2OS
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 C10 1.785620
S1 C11 1.813264
O2 C10 1.219571
N3 C8 1.450272
N3 C9 1.449402
N3 C6 1.456424
N4 C10 1.338394
N4 H25 1.009903
N4 C7 1.451492
C5 H13 1.092386
C5 H14 1.093526
C5 C6 1.520736
C5 C7 1.522844
C6 H16 1.103866
C6 H15 1.092775
C7 H17 1.090045
C7 H18 1.088636
C8 H19 1.090234
C8 H20 1.100828
C8 H21 1.089217
C9 H23 1.090656
C9 H22 1.100418
C9 H24 1.090642
C11 H26 1.088949
C11 H27 1.090160
C11 C12 1.514833
C12 H28 1.089013
C12 H29 1.091523
C12 H30 1.089481

Solvation input

CPCM Dielectric -0.02553040Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -898.70663359 Eh
Nuclear Repulsion 843.62120175 Eh
Electronic Energy -1742.32783534 Eh
One Electron Energy -2903.97043406 Eh
Two Electron Energy 1161.64259872 Eh
Potential Energy -1794.37082062 Eh
Kinetic Energy 895.66418703 Eh
Virial Ratio 2.00339686
Dispersion correction -0.010984202 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.83884 -12.38173 0.45711
y 9.64783 -9.88306 -0.23523
z -4.31856 5.07544 0.75688
μ [Debye] 2.32564

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -898.70663359 Eh
Final Single Point Energy -898.71761779
CPCM Dielectric -0.0255304 Eh
Nuclear Repulsion 843.62120175 Eh
Dispersion correction -0.010984202 Eh

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