GENERAL INFO

Title: eptc_CONF48_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/368136
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 1.815796
S1 C8 1.787147
O2 C8 1.222376
N3 C5 1.458710
N3 C8 1.344853
N3 C4 1.457060
C4 H13 1.090760
C4 C6 1.525262
C4 H14 1.094074
C5 H15 1.089220
C5 H16 1.092254
C5 C7 1.523233
C6 C9 1.519859
C6 H17 1.091399
C6 H18 1.091961
C7 H19 1.092954
C7 C10 1.520815
C7 H20 1.092043
C9 H23 1.091435
C9 H21 1.091426
C9 H22 1.089929
C10 H26 1.091702
C10 H24 1.091318
C10 H25 1.090019
C11 C12 1.517911
C11 H27 1.088921
C11 H28 1.088831
C12 H31 1.089921
C12 H29 1.089956
C12 H30 1.089795

Solvation input

CPCM Dielectric -0.02070040Eh

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 -882.66669883 Eh
Nuclear Repulsion 859.48340592 Eh
Electronic Energy -1742.15010475 Eh
One Electron Energy -2913.01274875 Eh
Two Electron Energy 1170.86264399 Eh
Potential Energy -1762.31606714 Eh
Kinetic Energy 879.64936830 Eh
Virial Ratio 2.00343015
Dispersion correction -0.011503902 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.17900 -9.02456 1.15443
y 0.48190 0.39701 0.87891
z -3.30326 3.45171 0.14844
μ [Debye] 3.70722

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -882.66669883 Eh
Final Single Point Energy -882.67820273
CPCM Dielectric -0.0207004 Eh
Nuclear Repulsion 859.48340592 Eh
Dispersion correction -0.011503902 Eh

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