GENERAL INFO

Title: dmpa_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378459
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 1.722491
Cl2 C17 1.729737
S3 P4 1.925609
P4 O5 1.644998
P4 O6 1.603285
P4 N7 1.636914
O5 C11 1.365356
O6 C14 1.430621
N7 H19 1.015237
N7 C8 1.468432
C8 C9 1.520210
C8 H18 1.091036
C8 C10 1.519016
C9 H20 1.091690
C9 H22 1.090801
C9 H21 1.090866
C10 H25 1.092327
C10 H24 1.089996
C10 H23 1.089949
C11 C12 1.390534
C11 C13 1.386380
C12 C15 1.385647
C13 C16 1.384672
C13 H26 1.080874
C14 H27 1.089833
C14 H28 1.086459
C14 H29 1.090287
C15 C17 1.384538
C15 H30 1.080989
C16 H31 1.080785
C16 C17 1.385144

Solvation input

CPCM Dielectric -0.01826428Eh

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 -2254.84505450 Eh
Nuclear Repulsion 1833.84971433 Eh
Electronic Energy -4088.69476883 Eh
One Electron Energy -6752.80081509 Eh
Two Electron Energy 2664.10604626 Eh
Potential Energy -4504.29245134 Eh
Kinetic Energy 2249.44739683 Eh
Virial Ratio 2.00239955
Dispersion correction -0.016258906 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -30.46497 29.73595 -0.72902
y 0.46519 -0.31412 0.15106
z 5.45346 -6.32574 -0.87229
μ [Debye] 2.91497

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2254.8450545 Eh
Final Single Point Energy -2254.86131341
CPCM Dielectric -0.01826428 Eh
Nuclear Repulsion 1833.84971433 Eh
Dispersion correction -0.016258906 Eh

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