GENERAL INFO

Title: Methiocarb_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382156
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H15NO2S
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 C7 1.777030
S1 C13 1.812712
O2 C14 1.358331
O2 C10 1.382795
O3 C14 1.214844
N4 C14 1.331952
N4 H27 1.007689
N4 C15 1.444477
C5 C7 1.400847
C5 C11 1.498899
C5 C8 1.392116
C6 C7 1.402156
C6 C12 1.499153
C6 C9 1.390812
C8 C10 1.380365
C8 H16 1.083113
C9 H17 1.083419
C9 C10 1.382220
C11 H19 1.090134
C11 H20 1.090673
C11 H18 1.088940
C12 H21 1.090921
C12 H22 1.090194
C12 H23 1.089238
C13 H25 1.089387
C13 H24 1.088795
C13 H26 1.088727
C15 H29 1.085862
C15 H30 1.089043
C15 H28 1.090528

Solvation input

CPCM Dielectric -0.03090991Eh

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 -1031.70913692 Eh
Nuclear Repulsion 1098.13459612 Eh
Electronic Energy -2129.84373304 Eh
One Electron Energy -3592.74849881 Eh
Two Electron Energy 1462.90476577 Eh
Potential Energy -2059.93838799 Eh
Kinetic Energy 1028.22925107 Eh
Virial Ratio 2.00338435
Dispersion correction -0.011865049 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.25374 -1.51988 -1.26614
y -1.58596 1.91477 0.32881
z -4.77342 5.27160 0.49817
μ [Debye] 3.55797

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1031.70913692 Eh
Final Single Point Energy -1031.72100197
CPCM Dielectric -0.03090991 Eh
Nuclear Repulsion 1098.13459612 Eh
Dispersion correction -0.011865049 Eh

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