GENERAL INFO

Title: molinate_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/367287
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H17NOS
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 C11 1.812966
S1 C10 1.792998
O2 C10 1.218935
N3 C9 1.455144
N3 C10 1.344999
N3 C8 1.458198
C4 C6 1.524028
C4 H13 1.093218
C4 H14 1.095303
C4 C5 1.527563
C5 H16 1.095256
C5 H15 1.092601
C5 C7 1.529304
C6 C8 1.524268
C6 H17 1.093459
C6 H18 1.093196
C7 C9 1.524967
C7 H19 1.092514
C7 H20 1.093382
C8 H22 1.091732
C8 H21 1.088936
C9 H24 1.089948
C9 H23 1.094443
C11 H25 1.088726
C11 H26 1.091240
C11 C12 1.514807
C12 H29 1.091734
C12 H28 1.089034
C12 H27 1.089879

Solvation input

CPCM Dielectric -0.01527940Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
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 -881.46867257 Eh
Nuclear Repulsion 868.89683792 Eh
Electronic Energy -1750.36551048 Eh
One Electron Energy -2930.72594440 Eh
Two Electron Energy 1180.36043391 Eh
Potential Energy -1759.95501338 Eh
Kinetic Energy 878.48634081 Eh
Virial Ratio 2.00339485
Dispersion correction -0.011892328 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.71520 6.60627 -1.10893
y -3.38112 4.16441 0.78328
z 5.08819 -4.75123 0.33697
μ [Debye] 3.55562

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -881.46867257 Eh
Final Single Point Energy -881.4805649
CPCM Dielectric -0.0152794 Eh
Nuclear Repulsion 868.89683792 Eh
Dispersion correction -0.011892328 Eh

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