GENERAL INFO

Title: octhilinone_CONF600_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379982
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H19NOS
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 N3 1.694349
S1 C14 1.711165
O2 C12 1.229680
N3 C9 1.455454
N3 C12 1.369148
C4 C6 1.527494
C4 H15 1.094174
C4 H16 1.094275
C4 C5 1.527660
C5 H18 1.094565
C5 C7 1.523148
C5 H17 1.093347
C6 H20 1.094795
C6 H19 1.093268
C6 C8 1.524867
C7 H21 1.093180
C7 H22 1.093431
C7 C9 1.521989
C8 H24 1.095930
C8 H23 1.093946
C8 C10 1.527504
C9 H25 1.090960
C9 H26 1.089864
C10 C11 1.522891
C10 H28 1.094301
C10 H27 1.093137
C11 H29 1.091847
C11 H30 1.090846
C11 H31 1.090570
C12 C13 1.452969
C13 C14 1.343036
C13 H32 1.079040
C14 H33 1.079889

Solvation input

CPCM Dielectric -0.02630145Eh

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 -958.85428219 Eh
Nuclear Repulsion 998.19063156 Eh
Electronic Energy -1957.04491376 Eh
One Electron Energy -3290.76048598 Eh
Two Electron Energy 1333.71557223 Eh
Potential Energy -1914.36835697 Eh
Kinetic Energy 955.51407477 Eh
Virial Ratio 2.00349572
Dispersion correction -0.013157947 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 36.29375 -36.38412 -0.09037
y -2.92104 2.75564 -0.16539
z 4.35805 -2.07628 2.28177
μ [Debye] 5.81955

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -958.85428219 Eh
Final Single Point Energy -958.86744014
CPCM Dielectric -0.02630145 Eh
Nuclear Repulsion 998.19063156 Eh
Dispersion correction -0.013157947 Eh

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