GENERAL INFO

Title: dmpa_CONF107_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378483
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 1.724822
Cl2 C17 1.728911
S3 P4 1.920622
P4 N7 1.639138
P4 O6 1.597299
P4 O5 1.652236
O5 C11 1.360604
O6 C14 1.431023
N7 H19 1.014050
N7 C8 1.466053
C8 C9 1.519901
C8 H18 1.090548
C8 C10 1.520467
C9 H22 1.090320
C9 H20 1.092650
C9 H21 1.090507
C10 H24 1.091404
C10 H23 1.091146
C10 H25 1.092168
C11 C13 1.387010
C11 C12 1.390799
C12 C15 1.385463
C13 C16 1.384120
C13 H26 1.081151
C14 H28 1.087269
C14 H29 1.090515
C14 H27 1.090975
C15 C17 1.384614
C15 H30 1.081345
C16 H31 1.081103
C16 C17 1.385317

Solvation input

CPCM Dielectric -0.01943783Eh

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 -2254.85458838 Eh
Nuclear Repulsion 1863.10905621 Eh
Electronic Energy -4117.96364459 Eh
One Electron Energy -6810.67168256 Eh
Two Electron Energy 2692.70803797 Eh
Potential Energy -4504.29757294 Eh
Kinetic Energy 2249.44298456 Eh
Virial Ratio 2.00240575
Dispersion correction -0.018316966 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.88337 24.25420 -0.62918
y 6.11863 -4.92854 1.19009
z 2.57851 -4.24072 -1.66221
μ [Debye] 5.43679

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2254.85458838 Eh
Final Single Point Energy -2254.87290534
CPCM Dielectric -0.01943783 Eh
Nuclear Repulsion 1863.10905621 Eh
Dispersion correction -0.018316966 Eh

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