Azinphos-methyl_CONF51_water

Title:	Azinphos-methyl_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387324
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_CONF51_water
S	-1.921636	-1.694879	-0.796492
S	-3.820447	-0.011292	1.265447
P	-2.259070	0.120262	0.155860
O	-2.260934	1.161380	-1.051452
O	-0.894992	0.522893	0.898913
O	0.766300	1.102495	-1.841562
N	0.729526	-1.048983	-1.099018
N	1.176794	-2.061636	-0.332145
N	2.144211	-1.906850	0.434213
C	2.363028	0.416048	-0.228987
C	-0.455247	-1.388222	-1.846233
C	1.235707	0.239893	-1.122183
C	2.772501	-0.679228	0.530422
C	3.017371	1.641110	-0.106813
C	3.839526	-0.555498	1.421340
C	4.073080	1.755900	0.772912
C	4.481590	0.658373	1.537326
C	-2.284576	2.575715	-0.800287
C	-0.552257	-0.068382	2.155977
H	-0.662302	-0.617748	-2.580032
H	-0.298167	-2.327643	-2.374076
H	2.697752	2.489301	-0.696523
H	4.145250	-1.411776	2.007284
H	4.588980	2.700860	0.873575
H	5.309522	0.764605	2.224967
H	-1.321615	2.921469	-0.429135
H	-3.067185	2.836099	-0.087422
H	-2.497026	3.054877	-1.751575
H	-0.577963	-1.157968	2.108019
H	-1.228660	0.271699	2.939332
H	0.459236	0.255068	2.387198

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	P3	2.077396
S1	C11	1.829287
S2	P3	1.919997
P3	O5	1.604665
P3	O4	1.594218
O4	C18	1.436658
O5	C19	1.430833
O6	C12	1.217346
N7	N8	1.346703
N7	C12	1.384903
N7	C11	1.441215
N8	N9	1.243848
N9	C13	1.382411
C10	C14	1.394227
C10	C12	1.449028
C10	C13	1.394274
C11	H21	1.088946
C11	H20	1.083957
C13	C15	1.395560
C14	C16	1.378990
C14	H22	1.081361
C15	H23	1.081670
C15	C17	1.378108
C16	H24	1.081312
C16	C17	1.398490
C17	H25	1.081484
C18	H26	1.088390
C18	H28	1.086131
C18	H27	1.090162
C19	H31	1.086831
C19	H29	1.090944
C19	H30	1.089413

Solvation input


CPCM Dielectric	-0.03429768Eh
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	-1916.11828873	Eh
Nuclear Repulsion	2004.75951776	Eh
Electronic Energy	-3920.87780649	Eh
One Electron Energy	-6622.26628877	Eh
Two Electron Energy	2701.38848228	Eh
Potential Energy	-3826.97021319	Eh
Kinetic Energy	1910.85192445	Eh
Virial Ratio	2.00275603
Dispersion correction	-0.018160369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.44428	-6.38668	3.05760
y	9.50923	-8.32848	1.18075
z	3.93765	-3.49033	0.44732
μ [Debye]			8.40839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1916.11828873	Eh
Final Single Point Energy	-1916.1364491
CPCM Dielectric	-0.03429768	Eh
Nuclear Repulsion	2004.75951776	Eh
Dispersion correction	-0.018160369	Eh

Report data

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