GENERAL INFO

Title: dmpa_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378482
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 1.723376
Cl2 C17 1.730195
S3 P4 1.924606
P4 O5 1.646526
P4 N7 1.637104
P4 O6 1.602091
O5 C11 1.361145
O6 C14 1.428905
N7 H19 1.015254
N7 C8 1.467225
C8 C9 1.520943
C8 H18 1.091286
C8 C10 1.519697
C9 H21 1.092157
C9 H20 1.091113
C9 H22 1.091143
C10 H25 1.092766
C10 H24 1.090288
C10 H23 1.090464
C11 C12 1.391520
C11 C13 1.387152
C12 C15 1.386018
C13 C16 1.384340
C13 H26 1.081369
C14 H28 1.091491
C14 H27 1.087839
C14 H29 1.091207
C15 C17 1.384600
C15 H30 1.081480
C16 H31 1.081300
C16 C17 1.385411

Solvation input

CPCM Dielectric -0.01607072Eh

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 -2254.85696662 Eh
Nuclear Repulsion 1832.27417515 Eh
Electronic Energy -4087.13114177 Eh
One Electron Energy -6749.61233842 Eh
Two Electron Energy 2662.48119665 Eh
Potential Energy -4504.29150483 Eh
Kinetic Energy 2249.43453821 Eh
Virial Ratio 2.00241057
Dispersion correction -0.016268038 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -30.84126 30.04868 -0.79258
y 0.03263 0.02219 0.05482
z 5.09619 -5.95168 -0.85549
μ [Debye] 2.96754

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2254.85696662 Eh
Final Single Point Energy -2254.87323466
CPCM Dielectric -0.01607072 Eh
Nuclear Repulsion 1832.27417515 Eh
Dispersion correction -0.016268038 Eh

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