GENERAL INFO

Title: dmpa_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378475
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 1.724301
Cl2 C17 1.729739
S3 P4 1.925230
P4 O6 1.604025
P4 O5 1.636356
P4 N7 1.629384
O5 C11 1.355494
O6 C14 1.428010
N7 H19 1.011090
N7 C8 1.465974
C8 C9 1.520899
C8 H18 1.092113
C8 C10 1.520838
C9 H22 1.089616
C9 H21 1.092148
C9 H20 1.090561
C10 H23 1.092407
C10 H24 1.090501
C10 H25 1.090341
C11 C12 1.394343
C11 C13 1.388717
C12 C15 1.383920
C13 H26 1.081346
C13 C16 1.385265
C14 H28 1.087796
C14 H29 1.091015
C14 H27 1.091636
C15 H30 1.081535
C15 C17 1.384941
C16 H31 1.081191
C16 C17 1.383711

Solvation input

CPCM Dielectric -0.01775705Eh

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 -2254.85807453 Eh
Nuclear Repulsion 1815.29800385 Eh
Electronic Energy -4070.15607838 Eh
One Electron Energy -6715.44182546 Eh
Two Electron Energy 2645.28574708 Eh
Potential Energy -4504.29481554 Eh
Kinetic Energy 2249.43674102 Eh
Virial Ratio 2.00241008
Dispersion correction -0.016444065 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -35.72352 33.99294 -1.73058
y -1.79484 1.88291 0.08807
z -6.38884 5.00765 -1.38119
μ [Debye] 5.63246

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2254.85807453 Eh
Final Single Point Energy -2254.87451859
CPCM Dielectric -0.01775705 Eh
Nuclear Repulsion 1815.29800385 Eh
Dispersion correction -0.016444065 Eh

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