GENERAL INFO

Title: dmpa_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378480
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 1.724045
Cl2 C17 1.729419
S3 P4 1.924761
P4 O5 1.644777
P4 O6 1.602062
P4 N7 1.635905
O5 C11 1.361966
O6 C14 1.429179
N7 H19 1.014433
N7 C8 1.464866
C8 H18 1.091259
C8 C9 1.521068
C8 C10 1.519724
C9 H21 1.090990
C9 H22 1.092217
C9 H20 1.091288
C10 H23 1.092681
C10 H25 1.090152
C10 H24 1.090407
C11 C12 1.391492
C11 C13 1.386801
C12 C15 1.385533
C13 C16 1.384668
C13 H26 1.081366
C14 H28 1.090710
C14 H29 1.087580
C14 H27 1.090973
C15 C17 1.384712
C15 H30 1.081335
C16 H31 1.081238
C16 C17 1.385473

Solvation input

CPCM Dielectric -0.01580055Eh

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 -2254.85696043 Eh
Nuclear Repulsion 1836.59331062 Eh
Electronic Energy -4091.45027105 Eh
One Electron Energy -6758.20345532 Eh
Two Electron Energy 2666.75318427 Eh
Potential Energy -4504.30514475 Eh
Kinetic Energy 2249.44818432 Eh
Virial Ratio 2.00240449
Dispersion correction -0.016357336 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -29.72024 29.04405 -0.67619
y 0.59127 -0.43543 0.15584
z 5.42098 -6.25372 -0.83274
μ [Debye] 2.75522

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2254.85696043 Eh
Final Single Point Energy -2254.87331777
CPCM Dielectric -0.01580055 Eh
Nuclear Repulsion 1836.59331062 Eh
Dispersion correction -0.016357336 Eh

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