GENERAL INFO

Title: methabenzthiazuron_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402763
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 1.756074
S1 C6 1.737487
O2 C12 1.227700
N3 C8 1.374078
N3 C11 1.457930
N3 C12 1.390138
N4 C8 1.290896
N4 C7 1.373158
N5 H23 1.006172
N5 C15 1.444676
N5 C12 1.338000
C6 C7 1.399470
C6 C9 1.388774
C7 C10 1.394531
C9 H16 1.082111
C9 C13 1.385142
C10 H17 1.082140
C10 C14 1.383426
C11 H19 1.081969
C11 H18 1.089155
C11 H20 1.089233
C13 H21 1.081718
C13 C14 1.397530
C14 H22 1.081936
C15 H24 1.089102
C15 H26 1.084498
C15 H25 1.089133

Solvation input

CPCM Dielectric -0.03046030Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
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 -1025.47245575 Eh
Nuclear Repulsion 1081.78946785 Eh
Electronic Energy -2107.26192360 Eh
One Electron Energy -3550.67020383 Eh
Two Electron Energy 1443.40828023 Eh
Potential Energy -2047.62749314 Eh
Kinetic Energy 1022.15503739 Eh
Virial Ratio 2.00324551
Dispersion correction -0.009074640 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.03664 6.95647 -2.08017
y 5.68752 -4.20280 1.48472
z -0.06111 0.03976 -0.02134
μ [Debye] 6.49626

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1025.47245575 Eh
Final Single Point Energy -1025.48153039
CPCM Dielectric -0.0304603 Eh
Nuclear Repulsion 1081.78946785 Eh
Dispersion correction -0.009074640 Eh

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