GENERAL INFO

Title: Azamethiphos_CONF74_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387576
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 1.725351
S2 C12 1.831001
S2 P3 2.079713
P3 O8 1.478030
P3 O6 1.592922
P3 O5 1.591387
O4 C13 1.357062
O4 C14 1.364595
O5 C18 1.433501
O6 C19 1.436158
O7 C14 1.194980
N9 C11 1.381411
N9 C14 1.371649
N9 C12 1.431511
N10 C11 1.301765
N10 C17 1.335484
C11 C13 1.387277
C12 H20 1.087244
C12 H21 1.088827
C13 C15 1.365637
C15 H22 1.081509
C15 C16 1.398172
C16 C17 1.386455
C17 H23 1.082556
C18 H26 1.086773
C18 H25 1.089743
C18 H24 1.090559
C19 H29 1.090393
C19 H27 1.089527
C19 H28 1.086620

Solvation input

CPCM Dielectric -0.03488768Eh

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 -2034.60549601 Eh
Nuclear Repulsion 2028.07725318 Eh
Electronic Energy -4062.68274919 Eh
One Electron Energy -6834.10246597 Eh
Two Electron Energy 2771.41971678 Eh
Potential Energy -4063.79414865 Eh
Kinetic Energy 2029.18865264 Eh
Virial Ratio 2.00266946
Dispersion correction -0.016797108 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.77296 -14.03721 -0.26425
y 5.37138 -4.44886 0.92252
z 5.49718 -5.26003 0.23716
μ [Debye] 2.51255

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2034.60549601 Eh
Final Single Point Energy -2034.62229312
CPCM Dielectric -0.03488768 Eh
Nuclear Repulsion 2028.07725318 Eh
Dispersion correction -0.016797108 Eh

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