GENERAL INFO

Title: eptc_CONF27_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/368148
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 1.813297
S1 C8 1.788948
O2 C8 1.222344
N3 C5 1.461084
N3 C8 1.343866
N3 C4 1.456591
C4 H14 1.090872
C4 C6 1.522900
C4 H13 1.092584
C5 H15 1.090595
C5 C7 1.523591
C5 H16 1.091380
C6 H18 1.092303
C6 C9 1.520404
C6 H17 1.092431
C7 C10 1.520889
C7 H19 1.092060
C7 H20 1.091562
C9 H22 1.091518
C9 H23 1.089813
C9 H21 1.091426
C10 H24 1.089937
C10 H25 1.091456
C10 H26 1.091393
C11 C12 1.514855
C11 H27 1.091008
C11 H28 1.088472
C12 H31 1.091273
C12 H30 1.089463
C12 H29 1.088754

Solvation input

CPCM Dielectric -0.02012280Eh

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 -882.66809260 Eh
Nuclear Repulsion 868.39110148 Eh
Electronic Energy -1751.05919408 Eh
One Electron Energy -2930.91949272 Eh
Two Electron Energy 1179.86029864 Eh
Potential Energy -1762.31892105 Eh
Kinetic Energy 879.65082846 Eh
Virial Ratio 2.00343007
Dispersion correction -0.012100828 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.16321 -8.93120 1.23200
y -2.38968 3.19369 0.80402
z 6.61273 -6.52771 0.08501
μ [Debye] 3.74560

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -882.6680926 Eh
Final Single Point Energy -882.68019342
CPCM Dielectric -0.0201228 Eh
Nuclear Repulsion 868.39110148 Eh
Dispersion correction -0.012100828 Eh

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