GENERAL INFO

Title: dmpa_CONF25_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378474
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 1.721605
Cl2 C17 1.729129
S3 P4 1.922434
P4 O5 1.643948
P4 O6 1.602182
P4 N7 1.640197
O5 C11 1.361309
O6 C14 1.429456
N7 H19 1.015058
N7 C8 1.465714
C8 C9 1.521894
C8 H18 1.091605
C8 C10 1.519477
C9 H21 1.091002
C9 H20 1.091155
C9 H22 1.092080
C10 H25 1.090081
C10 H24 1.090556
C10 H23 1.092729
C11 C13 1.385775
C11 C12 1.391003
C12 C15 1.385126
C13 C16 1.384906
C13 H26 1.082216
C14 H29 1.090968
C14 H28 1.087626
C14 H27 1.089742
C15 H30 1.081417
C15 C17 1.385309
C16 C17 1.385402
C16 H31 1.081211

Solvation input

CPCM Dielectric -0.01879310Eh

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 -2254.85757967 Eh
Nuclear Repulsion 1831.57706201 Eh
Electronic Energy -4086.43464167 Eh
One Electron Energy -6748.44095157 Eh
Two Electron Energy 2662.00630990 Eh
Potential Energy -4504.30835087 Eh
Kinetic Energy 2249.45077121 Eh
Virial Ratio 2.00240361
Dispersion correction -0.016609271 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -35.77600 34.54696 -1.22904
y 11.44853 -11.06399 0.38454
z -6.73859 5.07618 -1.66241
μ [Debye] 5.34505

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2254.85757967 Eh
Final Single Point Energy -2254.87418894
CPCM Dielectric -0.0187931 Eh
Nuclear Repulsion 1831.57706201 Eh
Dispersion correction -0.016609271 Eh

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