Azinphos-methyl_CONF51_gas

Title:	Azinphos-methyl_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387380
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_gas
S	-1.914268	-1.715910	-0.739817
S	-3.781170	0.047993	1.343549
P	-2.259808	0.112961	0.190249
O	-2.263183	1.116601	-1.048144
O	-0.863611	0.517474	0.891469
O	0.810399	1.105893	-1.888251
N	0.720389	-1.034579	-1.104456
N	1.177637	-2.058422	-0.360917
N	2.149535	-1.914987	0.401645
C	2.363201	0.421025	-0.232604
C	-0.487005	-1.354225	-1.824854
C	1.246782	0.254610	-1.150571
C	2.767851	-0.681615	0.515369
C	3.008773	1.647122	-0.085301
C	3.824118	-0.562529	1.421155
C	4.049062	1.758892	0.812205
C	4.455270	0.653027	1.565714
C	-2.280337	2.528402	-0.847786
C	-0.510952	-0.060105	2.143287
H	-0.720292	-0.541672	-2.504697
H	-0.340206	-2.270270	-2.395182
H	2.683733	2.493014	-0.675127
H	4.123529	-1.431203	1.991470
H	4.555997	2.706286	0.934920
H	5.273247	0.754083	2.266259
H	-1.288403	2.889452	-0.581725
H	-2.998325	2.809326	-0.075200
H	-2.582650	2.973536	-1.791572
H	-0.410310	-1.144902	2.064707
H	-1.255791	0.171447	2.905182
H	0.448310	0.367457	2.426649

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	2.080671
S1	C11	1.828989
S2	P3	1.910200
P3	O5	1.613910
P3	O4	1.594027
O4	C18	1.426050
O5	C19	1.423030
O6	C12	1.208009
N7	N8	1.345429
N7	C12	1.393278
N7	C11	1.441855
N8	N9	1.243648
N9	C13	1.384361
C10	C14	1.393476
C10	C12	1.454905
C10	C13	1.392487
C11	H21	1.089019
C11	H20	1.084828
C13	C15	1.396542
C14	C16	1.378481
C14	H22	1.081240
C15	H23	1.081435
C15	C17	1.377253
C16	H24	1.081479
C16	C17	1.398470
C17	H25	1.081694
C18	H26	1.088613
C18	H28	1.086402
C18	H27	1.091473
C19	H31	1.087790
C19	H29	1.092286
C19	H30	1.090360

Total SCF energy

	Value	Units
Total Energy	-1916.09908975	Eh
Nuclear Repulsion	2007.41717292	Eh
Electronic Energy	-3923.51626267	Eh
One Electron Energy	-6627.01000962	Eh
Two Electron Energy	2703.49374695	Eh
Potential Energy	-3827.00974598	Eh
Kinetic Energy	1910.91065624	Eh
Virial Ratio	2.00271516
Dispersion correction	-0.018261348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.32740	-7.37453	1.95287
y	9.49588	-8.53684	0.95905
z	3.73120	-3.55654	0.17465
μ [Debye]			5.54787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1916.09908975	Eh
Final Single Point Energy	-1916.11735109
Nuclear Repulsion	2007.41717292	Eh
Dispersion correction	-0.018261348	Eh

Report data

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