Azamethiphos_CONF72_water

Title:	Azamethiphos_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387551
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H10ClN2O5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
Azamethiphos_CONF72_water
Cl	-4.474239	1.807699	-0.443418
S	2.531143	-1.187571	0.465346
P	1.978953	0.778839	0.844793
O	-0.992775	-1.656435	-2.034847
O	3.328755	1.571001	0.553173
O	1.088087	1.129934	-0.426609
O	0.796552	-3.014056	-1.820972
O	1.354703	1.011365	2.168349
N	-0.072736	-1.839444	-0.026164
N	-1.517105	-0.284946	1.138331
C	-1.105714	-0.924156	0.080213
C	0.982155	-2.055759	0.918590
C	-1.665972	-0.831490	-1.183679
C	0.010648	-2.255841	-1.328708
C	-2.724313	-0.002232	-1.420922
C	-3.155643	0.706083	-0.295855
C	-2.546523	0.543383	0.938137
C	4.342151	1.707277	1.563355
C	0.347619	2.365368	-0.472579
H	0.646309	-1.751937	1.906278
H	1.243025	-3.111152	0.960009
H	-3.185668	0.104756	-2.392915
H	-2.899926	1.094942	1.799205
H	3.909390	1.903467	2.543224
H	4.963243	2.549708	1.273440
H	4.955442	0.808110	1.610859
H	-0.236301	2.515951	0.434213
H	-0.322369	2.292332	-1.324195
H	1.023403	3.207570	-0.616202

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.724537
S2	C12	1.832633
S2	P3	2.077417
P3	O8	1.481741
P3	O6	1.591657
P3	O5	1.592020
O4	C13	1.363164
O4	C14	1.365569
O5	C18	1.437362
O6	C19	1.441077
O7	C14	1.197856
N9	C11	1.384237
N9	C14	1.370022
N9	C12	1.432532
N10	C11	1.302861
N10	C17	1.336379
C11	C13	1.385604
C12	H21	1.087944
C12	H20	1.086567
C13	C15	1.365298
C15	H22	1.081233
C15	C16	1.397688
C16	C17	1.385725
C17	H23	1.081919
C18	H25	1.086046
C18	H24	1.088998
C18	H26	1.089442
C19	H29	1.089319
C19	H27	1.088995
C19	H28	1.086033

Solvation input


CPCM Dielectric	-0.04252247Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
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	-2034.60327643	Eh
Nuclear Repulsion	2026.03659892	Eh
Electronic Energy	-4060.63987535	Eh
One Electron Energy	-6830.04068425	Eh
Two Electron Energy	2769.40080890	Eh
Potential Energy	-4063.75802525	Eh
Kinetic Energy	2029.15474882	Eh
Virial Ratio	2.00268512
Dispersion correction	-0.016799832	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.82796	-14.15355	-0.32558
y	5.77780	-4.61853	1.15926
z	5.44825	-5.33381	0.11444
μ [Debye]			3.07441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.60327643	Eh
Final Single Point Energy	-2034.62007626
CPCM Dielectric	-0.04252247	Eh
Nuclear Repulsion	2026.03659892	Eh
Dispersion correction	-0.016799832	Eh

Report data

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