GENERAL INFO

Title: octhilinone_CONF63_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379979
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 C14 1.711676
S1 N3 1.693735
O2 C12 1.229590
N3 C9 1.453802
N3 C12 1.370872
C4 H15 1.094267
C4 H16 1.095828
C4 C6 1.524013
C4 C5 1.523222
C5 H17 1.095118
C5 C7 1.521315
C5 H18 1.095009
C6 H20 1.095694
C6 H19 1.094574
C6 C8 1.525433
C7 H22 1.093325
C7 H21 1.095024
C7 C9 1.520602
C8 H24 1.094773
C8 H23 1.095851
C8 C10 1.524252
C9 H26 1.089273
C9 H25 1.091421
C10 C11 1.521021
C10 H27 1.093309
C10 H28 1.094700
C11 H30 1.091885
C11 H31 1.091876
C11 H29 1.090857
C12 C13 1.453424
C13 C14 1.342380
C13 H32 1.079115
C14 H33 1.080071

Solvation input

CPCM Dielectric -0.02643768Eh

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 -958.85701600 Eh
Nuclear Repulsion 989.96044573 Eh
Electronic Energy -1948.81746173 Eh
One Electron Energy -3274.43887502 Eh
Two Electron Energy 1325.62141329 Eh
Potential Energy -1914.38234057 Eh
Kinetic Energy 955.52532457 Eh
Virial Ratio 2.00348676
Dispersion correction -0.012529228 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 36.31792 -36.67485 -0.35694
y -3.83450 3.46381 -0.37069
z 5.14960 -2.93891 2.21069
μ [Debye] 5.76935

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -958.857016 Eh
Final Single Point Energy -958.86954523
CPCM Dielectric -0.02643768 Eh
Nuclear Repulsion 989.96044573 Eh
Dispersion correction -0.012529228 Eh

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