GENERAL INFO

Title: dmpa_CONF28_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378472
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 1.721973
Cl2 C17 1.729245
S3 P4 1.925913
P4 O6 1.600579
P4 O5 1.642939
P4 N7 1.636260
O5 C11 1.363669
O6 C14 1.427342
N7 C8 1.464905
N7 H19 1.014993
C8 C9 1.519273
C8 C10 1.522036
C8 H18 1.091592
C9 H22 1.090060
C9 H20 1.092740
C9 H21 1.090462
C10 H25 1.091175
C10 H23 1.090984
C10 H24 1.092134
C11 C13 1.386005
C11 C12 1.391601
C12 C15 1.385525
C13 C16 1.384759
C13 H26 1.081390
C14 H28 1.090973
C14 H29 1.091082
C14 H27 1.087664
C15 H30 1.081402
C15 C17 1.385216
C16 H31 1.081168
C16 C17 1.384966

Solvation input

CPCM Dielectric -0.01709837Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2254.85697060 Eh
Nuclear Repulsion 1823.40940873 Eh
Electronic Energy -4078.26637933 Eh
One Electron Energy -6732.07174301 Eh
Two Electron Energy 2653.80536368 Eh
Potential Energy -4504.31135881 Eh
Kinetic Energy 2249.45438821 Eh
Virial Ratio 2.00240173
Dispersion correction -0.015848248 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -36.53651 35.15067 -1.38584
y 4.75057 -4.50318 0.24740
z 6.11622 -7.04336 -0.92714
μ [Debye] 4.28453

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2254.8569706 Eh
Final Single Point Energy -2254.87281884
CPCM Dielectric -0.01709837 Eh
Nuclear Repulsion 1823.40940873 Eh
Dispersion correction -0.015848248 Eh

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