Azinphos-ethyl_CONF328_gas

Title:	Azinphos-ethyl_CONF328_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387519
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_CONF328_gas
S	1.547306	1.158022	-1.693349
S	3.668632	0.791996	0.802845
P	2.056540	0.108374	0.029162
O	2.050066	-1.454958	-0.335062
O	0.698847	0.229309	0.869175
O	-1.139380	-1.796156	-0.887722
N	-1.081762	0.400930	-1.498267
N	-1.531228	1.668433	-1.458992
N	-2.456969	1.997417	-0.698016
C	0.092724	0.243841	-2.317433
C	-2.644931	-0.277103	0.134410
C	-1.572622	-0.674787	-0.763907
C	-3.032741	1.059965	0.141913
C	-3.251416	-1.192974	0.992062
C	-4.029666	1.492353	1.019305
C	3.243196	-2.163959	-0.683917
C	0.581063	-0.416858	2.147023
C	-4.231115	-0.758769	1.859185
C	-4.617329	0.585157	1.873206
C	3.733997	-1.833766	-2.075790
C	-0.331491	0.409518	3.020030
H	0.313948	-0.813992	-2.418246
H	-0.090962	0.667773	-3.303755
H	-2.940849	-2.228535	0.968460
H	-4.316164	2.535074	1.010785
H	4.020022	-1.954353	0.055168
H	2.972863	-3.216564	-0.606031
H	0.182396	-1.420593	1.986997
H	1.567165	-0.510561	2.611543
H	-4.706165	-1.459947	2.531909
H	-5.386882	0.913533	2.558810
H	4.077886	-0.802439	-2.147442
H	4.574729	-2.481608	-2.325249
H	2.956821	-1.994083	-2.823164
H	0.083345	1.401913	3.191551
H	-1.321469	0.518955	2.577884
H	-0.451153	-0.079562	3.986998

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	2.080414
S1	C10	1.827845
S2	P3	1.914358
P3	O5	1.601118
P3	O4	1.605213
O4	C16	1.431063
O5	C17	1.436767
O6	C12	1.208510
N7	C12	1.391903
N7	N8	1.345409
N7	C10	1.440530
N8	N9	1.242703
N9	C13	1.384128
C10	H23	1.089169
C10	H22	1.085410
C11	C12	1.454295
C11	C14	1.393632
C11	C13	1.392194
C13	C15	1.396652
C14	H24	1.081386
C14	C18	1.378494
C15	C19	1.377497
C15	H25	1.081398
C16	H27	1.089552
C16	H26	1.092538
C16	C20	1.512357
C17	H29	1.094055
C17	H28	1.091800
C17	C21	1.509236
C18	H30	1.081610
C18	C19	1.398390
C19	H31	1.081710
C20	H32	1.089509
C20	H33	1.090302
C20	H34	1.090079
C21	H36	1.089737
C21	H37	1.090204
C21	H35	1.089200

Total SCF energy

	Value	Units
Total Energy	-1994.74288661	Eh
Nuclear Repulsion	2327.19258771	Eh
Electronic Energy	-4321.93547432	Eh
One Electron Energy	-7370.57629673	Eh
Two Electron Energy	3048.64082241	Eh
Potential Energy	-3983.88080175	Eh
Kinetic Energy	1989.13791514	Eh
Virial Ratio	2.00281779
Dispersion correction	-0.022485266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31920	-0.99760	-1.31681
y	-11.28830	10.08678	-1.20152
z	7.85071	-7.35639	0.49433
μ [Debye]			4.70197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.74288661	Eh
Final Single Point Energy	-1994.76537188
Nuclear Repulsion	2327.19258771	Eh
Dispersion correction	-0.022485266	Eh

Report data

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