GENERAL INFO

Title: dmpa_CONF54_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378442
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 1.721926
Cl2 C17 1.729191
S3 P4 1.925638
P4 O5 1.648767
P4 O6 1.604139
P4 N7 1.631252
O5 C11 1.361221
O6 C14 1.430306
N7 H19 1.011780
N7 C8 1.466797
C8 C9 1.520450
C8 H18 1.091507
C8 C10 1.522042
C9 H22 1.088761
C9 H21 1.092387
C9 H20 1.090051
C10 H25 1.091787
C10 H23 1.089085
C10 H24 1.090682
C11 C12 1.390590
C11 C13 1.387132
C12 C15 1.386080
C13 C16 1.384056
C13 H26 1.081334
C14 H29 1.090790
C14 H28 1.086910
C14 H27 1.090155
C15 H30 1.081159
C15 C17 1.384334
C16 H31 1.080841
C16 C17 1.385834

Solvation input

CPCM Dielectric -0.01963027Eh

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 -2254.84495590 Eh
Nuclear Repulsion 1837.44822614 Eh
Electronic Energy -4092.29318204 Eh
One Electron Energy -6759.97603757 Eh
Two Electron Energy 2667.68285553 Eh
Potential Energy -4504.28789215 Eh
Kinetic Energy 2249.44293625 Eh
Virial Ratio 2.00240149
Dispersion correction -0.016995505 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -31.93193 30.83968 -1.09225
y -1.32097 1.36874 0.04777
z -3.12219 2.02135 -1.10085
μ [Debye] 3.94361

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2254.8449559 Eh
Final Single Point Energy -2254.86195141
CPCM Dielectric -0.01963027 Eh
Nuclear Repulsion 1837.44822614 Eh
Dispersion correction -0.016995505 Eh

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