GENERAL INFO

Title: prothiocarb_CONF39_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397800
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 C11 1.814499
S1 C10 1.785293
O2 C10 1.219258
N3 C9 1.448502
N3 C8 1.448394
N3 C6 1.454445
N4 C10 1.338860
N4 C7 1.452134
N4 H25 1.008607
C5 H14 1.092700
C5 C6 1.521012
C5 H13 1.092497
C5 C7 1.523094
C6 H15 1.093571
C6 H16 1.103701
C7 H18 1.089908
C7 H17 1.088226
C8 H21 1.089852
C8 H20 1.101187
C8 H19 1.090670
C9 H23 1.100746
C9 H22 1.090911
C9 H24 1.090778
C11 H27 1.090501
C11 C12 1.514551
C11 H26 1.089143
C12 H30 1.088561
C12 H29 1.089166
C12 H28 1.091113

Solvation input

CPCM Dielectric -0.02226424Eh

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 -898.70468146 Eh
Nuclear Repulsion 849.14640604 Eh
Electronic Energy -1747.85108750 Eh
One Electron Energy -2914.93196394 Eh
Two Electron Energy 1167.08087644 Eh
Potential Energy -1794.37130799 Eh
Kinetic Energy 895.66662653 Eh
Virial Ratio 2.00339195
Dispersion correction -0.011444258 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.78228 -11.86372 0.91856
y 4.36017 -3.44792 0.91225
z -6.89705 7.09067 0.19361
μ [Debye] 3.32716

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -898.70468146 Eh
Final Single Point Energy -898.71612572
CPCM Dielectric -0.02226424 Eh
Nuclear Repulsion 849.14640604 Eh
Dispersion correction -0.011444258 Eh

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