GENERAL INFO

Title: eptc_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/368153
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 1.813258
S1 C8 1.790732
O2 C8 1.223174
N3 C5 1.461290
N3 C8 1.342444
N3 C4 1.456256
C4 C6 1.522506
C4 H13 1.092125
C4 H14 1.090235
C5 H15 1.092095
C5 H16 1.091195
C5 C7 1.524144
C6 H18 1.093082
C6 H17 1.092823
C6 C9 1.518870
C7 C10 1.520643
C7 H20 1.092090
C7 H19 1.091321
C9 H21 1.090661
C9 H22 1.090605
C9 H23 1.091310
C10 H26 1.091538
C10 H24 1.091491
C10 H25 1.090067
C11 H28 1.088933
C11 H27 1.091139
C11 C12 1.514964
C12 H31 1.091328
C12 H30 1.089500
C12 H29 1.088868

Solvation input

CPCM Dielectric -0.02004453Eh

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 -882.66741745 Eh
Nuclear Repulsion 878.68348875 Eh
Electronic Energy -1761.35090620 Eh
One Electron Energy -2951.57252881 Eh
Two Electron Energy 1190.22162261 Eh
Potential Energy -1762.31543753 Eh
Kinetic Energy 879.64802008 Eh
Virial Ratio 2.00343251
Dispersion correction -0.013016426 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.98227 -7.79591 1.18636
y -4.12834 4.89809 0.76975
z -2.08981 2.58884 0.49903
μ [Debye] 3.81185

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -882.66741745 Eh
Final Single Point Energy -882.68043387
CPCM Dielectric -0.02004453 Eh
Nuclear Repulsion 878.68348875 Eh
Dispersion correction -0.013016426 Eh

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