Azinphos-ethyl_CONF436_gas

Title:	Azinphos-ethyl_CONF436_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387500
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16N3O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Azinphos-ethyl_CONF436_gas
S	1.029610	1.033457	-1.052384
S	3.672851	-0.753043	-1.738522
P	2.566857	-0.169532	-0.290368
O	1.859219	-1.262202	0.634186
O	3.246211	0.656767	0.901307
O	-2.001714	2.073931	-1.123627
N	-1.154667	0.820285	0.561615
N	-1.206367	-0.160060	1.477676
N	-2.244128	-0.830563	1.634594
C	0.115458	1.494384	0.463475
C	-3.381494	0.416106	-0.116400
C	-2.169755	1.192511	-0.314343
C	-3.364194	-0.575231	0.863679
C	-4.530013	0.640721	-0.873918
C	-4.504781	-1.348967	1.092517
C	1.104057	-2.327037	0.047016
C	4.397498	1.480572	0.679793
C	-5.651675	-0.124567	-0.639701
C	-5.637227	-1.119087	0.344044
C	0.651798	-3.248934	1.152887
C	4.067513	2.781254	-0.018268
H	-0.045994	2.568627	0.415048
H	0.690806	1.257928	1.354280
H	-4.524206	1.411885	-1.631924
H	-4.472759	-2.113533	1.856606
H	0.246330	-1.914053	-0.492794
H	1.728098	-2.855817	-0.678035
H	4.800180	1.664954	1.675159
H	5.142311	0.918133	0.112412
H	-6.549130	0.041788	-1.219780
H	-6.524691	-1.712975	0.516841
H	0.079817	-4.072852	0.726139
H	1.503070	-3.671709	1.685241
H	0.014783	-2.730099	1.867024
H	3.732823	2.618812	-1.041952
H	3.295976	3.338867	0.512565
H	4.962198	3.403402	-0.056865

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	C10	1.829195
S1	P3	2.095466
S2	P3	1.913337
P3	O4	1.596709
P3	O5	1.601369
O4	C16	1.431402
O5	C17	1.432894
O6	C12	1.208338
N7	C10	1.441270
N7	C12	1.391495
N7	N8	1.342727
N8	N9	1.245450
N9	C13	1.383493
C10	H23	1.086495
C10	H22	1.087387
C11	C12	1.452686
C11	C14	1.394052
C11	C13	1.394132
C13	C15	1.397130
C14	C18	1.377915
C14	H24	1.081342
C15	H25	1.081397
C15	C19	1.376768
C16	C20	1.509100
C16	H26	1.094370
C16	H27	1.093039
C17	H29	1.092248
C17	H28	1.089451
C17	C21	1.512598
C18	H30	1.081476
C18	C19	1.398940
C19	H31	1.081737
C20	H33	1.089405
C20	H34	1.088563
C20	H32	1.090008
C21	H36	1.089947
C21	H37	1.090422
C21	H35	1.089189

Total SCF energy

	Value	Units
Total Energy	-1994.74627859	Eh
Nuclear Repulsion	2233.74768583	Eh
Electronic Energy	-4228.49396442	Eh
One Electron Energy	-7183.52489465	Eh
Two Electron Energy	2955.03093023	Eh
Potential Energy	-3983.87458015	Eh
Kinetic Energy	1989.12830156	Eh
Virial Ratio	2.00282434
Dispersion correction	-0.019129091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.72541	-3.25249	-1.52708
y	-2.14557	2.18087	0.03530
z	5.72568	-4.86851	0.85717
μ [Debye]			4.45211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.74627859	Eh
Final Single Point Energy	-1994.76540768
Nuclear Repulsion	2233.74768583	Eh
Dispersion correction	-0.019129091	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License