GENERAL INFO

Title: dmpa_CONF46_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378443
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H14Cl2NO2PS
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
Cl1 C12 1.723671
Cl2 C17 1.728494
S3 P4 1.924939
P4 N7 1.637355
P4 O6 1.602001
P4 O5 1.646077
O5 C11 1.363443
O6 C14 1.428640
N7 H19 1.014057
N7 C8 1.464887
C8 H18 1.090890
C8 C9 1.519923
C8 C10 1.521367
C9 H21 1.092458
C9 H22 1.090134
C9 H20 1.089678
C10 H25 1.091545
C10 H23 1.091225
C10 H24 1.090902
C11 C13 1.386314
C11 C12 1.391024
C12 C15 1.384958
C13 C16 1.384609
C13 H26 1.081243
C14 H28 1.090960
C14 H29 1.086809
C14 H27 1.090434
C15 C17 1.385134
C15 H30 1.081194
C16 C17 1.385333
C16 H31 1.081052

Solvation input

CPCM Dielectric -0.02043549Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2254.84478737 Eh
Nuclear Repulsion 1857.21414670 Eh
Electronic Energy -4112.05893406 Eh
One Electron Energy -6799.29041161 Eh
Two Electron Energy 2687.23147755 Eh
Potential Energy -4504.29900725 Eh
Kinetic Energy 2249.45421988 Eh
Virial Ratio 2.00239639
Dispersion correction -0.017995803 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -27.88706 26.57717 -1.30989
y 2.63532 -1.69820 0.93712
z 7.00323 -7.62049 -0.61725
μ [Debye] 4.38415

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2254.84478737 Eh
Final Single Point Energy -2254.86278317
CPCM Dielectric -0.02043549 Eh
Nuclear Repulsion 1857.2141467 Eh
Dispersion correction -0.017995803 Eh

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