GENERAL INFO

Title: Quinalphos_CONF63_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/393244
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H15N2O3PS
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
S1 P2 1.915828
P2 O5 1.585248
P2 O4 1.587072
P2 O3 1.630539
O3 C10 1.357616
O4 C11 1.445722
O5 C12 1.446269
N6 C8 1.354549
N6 C10 1.288823
N7 C9 1.354863
N7 C15 1.297782
C8 C13 1.407955
C8 C9 1.412495
C9 C14 1.408392
C10 C15 1.422595
C11 C18 1.508123
C11 H21 1.091440
C11 H20 1.087765
C12 C19 1.507994
C12 H22 1.087794
C12 H23 1.091159
C13 H24 1.081927
C13 C16 1.369499
C14 H25 1.082076
C14 C17 1.368873
C15 H26 1.082417
C16 H27 1.081729
C16 C17 1.409407
C17 H34 1.081575
C18 H30 1.090125
C18 H28 1.089625
C18 H29 1.090067
C19 H33 1.090066
C19 H31 1.090186
C19 H32 1.089540

Solvation input

CPCM Dielectric -0.02392348Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1541.24239036 Eh
Nuclear Repulsion 1758.17735208 Eh
Electronic Energy -3299.41974244 Eh
One Electron Energy -5609.84491469 Eh
Two Electron Energy 2310.42517225 Eh
Potential Energy -3077.61065673 Eh
Kinetic Energy 1536.36826636 Eh
Virial Ratio 2.00317250
Dispersion correction -0.015064657 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.54206 -9.94867 0.59339
y -1.60678 1.64541 0.03863
z -2.36597 1.78911 -0.57686
μ [Debye] 2.10581

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1541.24239036 Eh
Final Single Point Energy -1541.25745502
CPCM Dielectric -0.02392348 Eh
Nuclear Repulsion 1758.17735208 Eh
Dispersion correction -0.015064657 Eh

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