GENERAL INFO

Title: eptc_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/368176
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H19NOS
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 1.813419
S1 C8 1.793611
O2 C8 1.218968
N3 C5 1.456543
N3 C8 1.344109
N3 C4 1.459152
C4 H13 1.090389
C4 C6 1.523382
C4 H14 1.090618
C5 C7 1.524669
C5 H15 1.092822
C5 H16 1.091262
C6 H17 1.092712
C6 C9 1.520813
C6 H18 1.093733
C7 H20 1.092394
C7 H19 1.093126
C7 C10 1.520325
C9 H22 1.090422
C9 H21 1.091614
C9 H23 1.091837
C10 H24 1.090838
C10 H25 1.091107
C10 H26 1.091914
C11 H27 1.089654
C11 C12 1.515351
C11 H28 1.090800
C12 H30 1.091674
C12 H29 1.089024
C12 H31 1.089795

Solvation input

CPCM Dielectric -0.01565226Eh

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 -882.67572263 Eh
Nuclear Repulsion 870.25199751 Eh
Electronic Energy -1752.92772014 Eh
One Electron Energy -2934.58961051 Eh
Two Electron Energy 1181.66189037 Eh
Potential Energy -1762.31814561 Eh
Kinetic Energy 879.64242299 Eh
Virial Ratio 2.00344833
Dispersion correction -0.012202376 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.58504 -9.75511 0.82993
y 2.08930 -2.84998 -0.76068
z 0.41942 0.34899 0.76841
μ [Debye] 3.46456

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -882.67572263 Eh
Final Single Point Energy -882.68792501
CPCM Dielectric -0.01565226 Eh
Nuclear Repulsion 870.25199751 Eh
Dispersion correction -0.012202376 Eh

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