GENERAL INFO

Title: prothiocarb_CONF1262_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465020
Program: Orca 5.0.2 - RELEASE
Author: Alcamí, Manuel
Formula: C8H19N2OS
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 1

Bond distances

Atom1 Atom2 Distance
S1 C10 1.755217
S1 C11 1.819194
O2 C10 1.229345
N3 C8 1.481148
N3 C9 1.479044
N3 C6 1.499399
N3 H31 1.054526
N4 C10 1.349750
N4 H25 1.009391
N4 C7 1.458622
C5 C6 1.527240
C5 H13 1.090719
C5 H14 1.090676
C5 C7 1.528668
C6 H15 1.089852
C6 H16 1.090094
C7 H17 1.089795
C7 H18 1.093022
C8 H20 1.086690
C8 H21 1.086407
C8 H19 1.088056
C9 H23 1.087047
C9 H22 1.087911
C9 H24 1.086991
C11 H26 1.090527
C11 H27 1.088815
C11 C12 1.515320
C12 H30 1.090274
C12 H28 1.087621
C12 H29 1.088535

Total SCF energy

Value Units
Total Energy -899.08822358 Eh
Nuclear Repulsion 897.93507563 Eh
Electronic Energy -1797.02329921 Eh
One Electron Energy -2996.52987894 Eh
Two Electron Energy 1199.50657973 Eh
Potential Energy -1795.14607407 Eh
Kinetic Energy 896.05785049 Eh
Virial Ratio 2.00338189

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -8.09101 5.63282 -2.45819
y 7.24520 -6.30776 0.93744
z 7.68925 -7.12151 0.56774
μ [Debye] 6.84109

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -899.08822358 Eh
Dispersion correction -0.01339257 Eh
Final Single Point Energy -899.10161615 Eh
Nuclear Repulsion 897.93507563 Eh

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