Azinphos-methyl_CONF72_water

Title:	Azinphos-methyl_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387312
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H12N3O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Azinphos-methyl_CONF72_water
S	-1.673371	-1.888088	-0.527476
S	-3.398912	0.499162	-2.003057
P	-2.095707	0.143511	-0.637751
O	-0.638827	0.772003	-0.822679
O	-2.455777	0.638289	0.842100
O	0.304550	0.288624	2.194687
N	0.720723	-1.380518	0.703868
N	1.459817	-1.981878	-0.247151
N	2.528728	-1.482995	-0.641238
C	2.256676	0.406988	0.854277
C	-0.551792	-2.023765	0.913254
C	1.021874	-0.182801	1.331774
C	2.968445	-0.274948	-0.131515
C	2.715968	1.634104	1.331013
C	4.152368	0.260487	-0.640048
C	3.884071	2.160730	0.820630
C	4.601681	1.472980	-0.163001
C	-0.451198	2.196090	-0.823685
C	-3.746417	0.384925	1.405493
H	-0.404320	-3.093966	1.047074
H	-1.024031	-1.632293	1.807536
H	2.159373	2.165661	2.090544
H	4.695984	-0.279863	-1.403267
H	4.248907	3.112080	1.182755
H	5.516257	1.898110	-0.553389
H	-0.492175	2.591448	0.189891
H	-1.200955	2.692441	-1.441074
H	0.532572	2.380347	-1.245901
H	-3.891268	-0.680662	1.586195
H	-4.538675	0.752016	0.753453
H	-3.783630	0.916428	2.352065

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C11	1.830861
S1	P3	2.077961
S2	P3	1.920649
P3	O4	1.597404
P3	O5	1.601379
O4	C18	1.436395
O5	C19	1.430859
O6	C12	1.217134
N7	N8	1.346228
N7	C12	1.385454
N7	C11	1.441147
N8	N9	1.243688
N9	C13	1.382948
C10	C14	1.394288
C10	C12	1.449341
C10	C13	1.394072
C11	H20	1.088571
C11	H21	1.084435
C13	C15	1.395339
C14	C16	1.379235
C14	H22	1.081313
C15	H23	1.081665
C15	C17	1.378258
C16	H24	1.081345
C16	C17	1.398390
C17	H25	1.081475
C18	H26	1.088726
C18	H27	1.090720
C18	H28	1.086287
C19	H29	1.090464
C19	H31	1.086222
C19	H30	1.089764

Solvation input


CPCM Dielectric	-0.03554383Eh
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	-1916.11813580	Eh
Nuclear Repulsion	1997.78828415	Eh
Electronic Energy	-3913.90641995	Eh
One Electron Energy	-6608.68268205	Eh
Two Electron Energy	2694.77626210	Eh
Potential Energy	-3826.97315974	Eh
Kinetic Energy	1910.85502395	Eh
Virial Ratio	2.00275432
Dispersion correction	-0.017638457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.77392	-1.97299	1.80093
y	9.97753	-8.75545	1.22209
z	6.73844	-5.09153	1.64691
μ [Debye]			6.93737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1916.1181358	Eh
Final Single Point Energy	-1916.13577425
CPCM Dielectric	-0.03554383	Eh
Nuclear Repulsion	1997.78828415	Eh
Dispersion correction	-0.017638457	Eh

Report data

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