Azinphos-methyl_CONF53_water

Title:	Azinphos-methyl_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387322
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_CONF53_water
S	-1.919138	-1.365717	-0.940674
S	-3.894416	0.105737	1.170596
P	-2.248880	0.342710	0.212348
O	-2.098810	1.608852	-0.747330
O	-0.917648	0.607624	1.055672
O	0.991166	1.395502	-1.550306
N	0.766710	-0.827830	-1.114794
N	1.125364	-1.972619	-0.504163
N	2.090063	-2.007402	0.280256
C	2.510427	0.357612	-0.054860
C	-0.426321	-0.967241	-1.914495
C	1.379954	0.403780	-0.960702
C	2.815626	-0.861562	0.548881
C	3.271355	1.491222	0.227214
C	3.876530	-0.952801	1.450766
C	4.322043	1.393275	1.114903
C	4.620478	0.173122	1.729520
C	-3.113559	1.884019	-1.720018
C	-0.594362	-0.252854	2.155418
H	-0.579507	-0.072103	-2.507833
H	-0.310296	-1.807574	-2.597747
H	3.037838	2.435801	-0.244421
H	4.100664	-1.903476	1.915566
H	4.920128	2.265868	1.338550
H	5.445127	0.112862	2.426612
H	-4.045286	2.173993	-1.236137
H	-3.293439	1.023272	-2.365776
H	-2.747001	2.708803	-2.323884
H	-1.253955	-0.059781	2.999988
H	0.430238	-0.026378	2.436965
H	-0.663971	-1.305454	1.878696

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	1.826366
S1	P3	2.087322
S2	P3	1.918902
P3	O4	1.595813
P3	O5	1.597984
O4	C18	1.432325
O5	C19	1.433310
O6	C12	1.217498
N7	N8	1.346122
N7	C12	1.384441
N7	C11	1.443011
N8	N9	1.243852
N9	C13	1.382588
C10	C14	1.394148
C10	C12	1.449362
C10	C13	1.394287
C11	H21	1.089245
C11	H20	1.084799
C13	C15	1.395435
C14	C16	1.378960
C14	H22	1.081295
C15	C17	1.377993
C15	H23	1.081692
C16	C17	1.398424
C16	H24	1.081269
C17	H25	1.081487
C18	H26	1.089193
C18	H28	1.085950
C18	H27	1.090984
C19	H30	1.086446
C19	H31	1.090590
C19	H29	1.088870

Solvation input


CPCM Dielectric	-0.03714981Eh
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	-1916.11943086	Eh
Nuclear Repulsion	1990.90772123	Eh
Electronic Energy	-3907.02715209	Eh
One Electron Energy	-6594.63918541	Eh
Two Electron Energy	2687.61203333	Eh
Potential Energy	-3826.97238251	Eh
Kinetic Energy	1910.85295165	Eh
Virial Ratio	2.00275609
Dispersion correction	-0.017648291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.01068	-4.52080	2.48988
y	5.01549	-4.80753	0.20796
z	1.13039	-1.34645	-0.21606
μ [Debye]			6.37452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1916.11943086	Eh
Final Single Point Energy	-1916.13707915
CPCM Dielectric	-0.03714981	Eh
Nuclear Repulsion	1990.90772123	Eh
Dispersion correction	-0.017648291	Eh

Report data

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