Title: pyridate_CONF19_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292511
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C19H23ClN2O2S
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C25 1.717633
S2 C13 1.817405
S2 C15 1.742752
O3 C16 1.367827
O3 C15 1.355468
O4 C15 1.195759
N5 C17 1.323337
N5 N6 1.311759
N6 C25 1.309241
C7 C9 1.527357
C7 C8 1.523755
C7 H26 1.094839
C7 H27 1.094383
C8 C10 1.523906
C8 H29 1.095228
C8 H28 1.094467
C9 C11 1.526306
C9 H30 1.094174
C9 H31 1.093787
C10 C12 1.525857
C10 H32 1.095719
C10 H33 1.094531
C11 C13 1.520335
C11 H35 1.092161
C11 H34 1.092117
C12 C14 1.522303
C12 H36 1.095194
C12 H37 1.093142
C13 H38 1.091299
C13 H39 1.089512
C14 H40 1.092057
C14 H41 1.090993
C14 H42 1.090801
C16 C17 1.404047
C16 C21 1.366852
C17 C18 1.474125
C18 C20 1.394127
C18 C19 1.393713
C19 C22 1.387521
C19 H43 1.082569
C20 C23 1.385531
C20 H44 1.082345
C21 C25 1.388980
C21 H45 1.081415
C22 C24 1.388034
C22 H46 1.081845
C23 C24 1.389039
C23 H47 1.082000
C24 H48 1.082123

Solvation input

CPCM Dielectric -0.02922667Eh

Parameters:

Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):

Cl 2.3800
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1856.32158756 Eh
Nuclear Repulsion 2550.02861605 Eh
Electronic Energy -4406.35020361 Eh
One Electron Energy -7612.41958626 Eh
Two Electron Energy 3206.06938265 Eh
Potential Energy -3706.93353086 Eh
Kinetic Energy 1850.61194330 Eh
Virial Ratio 2.00308527
Dispersion correction -0.028782825 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 65.20818 -62.87998 2.32819
y 20.06445 -22.12692 -2.06247
z 4.44585 -4.31002 0.13583
μ [Debye] 7.91342

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1856.32158756 Eh
CPCM Dielectric -0.02922667 Eh
Nuclear Repulsion 2550.02861605 Eh
Dispersion correction -0.028782825 Eh

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