GENERAL INFO

Title: methabenzthiazuron_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402764
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H11N3OS
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 1.757684
S1 C6 1.738283
O2 C12 1.224865
N3 C8 1.374078
N3 C11 1.456358
N3 C12 1.390000
N4 C8 1.289627
N4 C7 1.371944
N5 H23 1.005911
N5 C15 1.443554
N5 C12 1.339813
C6 C7 1.400057
C6 C9 1.388761
C7 C10 1.394540
C9 H16 1.082422
C9 C13 1.385098
C10 H17 1.082483
C10 C14 1.383210
C11 H19 1.083052
C11 H18 1.089989
C11 H20 1.090051
C13 H21 1.082085
C13 C14 1.397466
C14 H22 1.082299
C15 H24 1.090091
C15 H26 1.085173
C15 H25 1.090108

Solvation input

CPCM Dielectric -0.02526792Eh

Parameters:
Epsilon 9.8629
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1025.47728767 Eh
Nuclear Repulsion 1081.78227053 Eh
Electronic Energy -2107.25955820 Eh
One Electron Energy -3550.54473602 Eh
Two Electron Energy 1443.28517781 Eh
Potential Energy -2047.63369481 Eh
Kinetic Energy 1022.15640714 Eh
Virial Ratio 2.00324890
Dispersion correction -0.009078907 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.01546 7.01318 -2.00228
y 5.72376 -4.32697 1.39680
z -0.05872 0.04013 -0.01859
μ [Debye] 6.20558

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1025.47728767 Eh
Final Single Point Energy -1025.48636658
CPCM Dielectric -0.02526792 Eh
Nuclear Repulsion 1081.78227053 Eh
Dispersion correction -0.009078907 Eh

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