GENERAL INFO

Title: Azamethiphos_CONF54_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387592
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H10ClN2O5PS
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 C16 1.725096
S2 C12 1.830765
S2 P3 2.080422
P3 O6 1.592849
P3 O8 1.478651
P3 O5 1.591229
O4 C13 1.357740
O4 C14 1.364967
O5 C18 1.433004
O6 C19 1.436737
O7 C14 1.195471
N9 C12 1.429289
N9 C14 1.372545
N9 C11 1.379018
N10 C11 1.302887
N10 C17 1.336113
C11 C13 1.386747
C12 H20 1.087245
C12 H21 1.088499
C13 C15 1.365560
C15 C16 1.398617
C15 H22 1.081491
C16 C17 1.386666
C17 H23 1.082510
C18 H25 1.087126
C18 H24 1.089433
C18 H26 1.090063
C19 H27 1.089026
C19 H28 1.086726
C19 H29 1.090102

Solvation input

CPCM Dielectric -0.03497635Eh

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 -2034.60806450 Eh
Nuclear Repulsion 1976.73925560 Eh
Electronic Energy -4011.34732010 Eh
One Electron Energy -6731.79678793 Eh
Two Electron Energy 2720.44946783 Eh
Potential Energy -4063.77869724 Eh
Kinetic Energy 2029.17063274 Eh
Virial Ratio 2.00267963
Dispersion correction -0.014956318 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.90285 -20.73373 -0.83088
y 2.54340 -1.30509 1.23831
z 3.23742 -3.39830 -0.16087
μ [Debye] 3.81241

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2034.6080645 Eh
Final Single Point Energy -2034.62302082
CPCM Dielectric -0.03497635 Eh
Nuclear Repulsion 1976.7392556 Eh
Dispersion correction -0.014956318 Eh

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