Azinphos-ethyl_CONF358_gas

Title:	Azinphos-ethyl_CONF358_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387511
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_CONF358_gas
S	1.457047	0.660546	-2.117860
S	3.756992	-1.007147	-0.456207
P	2.122231	-0.033669	-0.275598
O	0.887971	-0.839392	0.380148
O	2.092764	1.297700	0.603011
O	-1.664920	-0.104680	-2.465922
N	-0.900185	1.234616	-0.802856
N	-0.891891	1.701217	0.459575
N	-1.641690	1.215148	1.324745
C	0.109790	1.811064	-1.650674
C	-2.565248	-0.357111	-0.281319
C	-1.710249	0.221484	-1.303877
C	-2.486307	0.167576	1.006795
C	-3.422789	-1.420027	-0.560491
C	-3.275805	-0.368530	2.027089
C	0.606838	-2.195156	0.012458
C	2.242557	1.258186	2.030746
C	-4.191822	-1.949552	0.453113
C	-4.118006	-1.421385	1.746470
C	-0.173914	-2.848214	1.127628
C	2.235239	2.679402	2.535217
H	-0.322653	2.120171	-2.601277
H	0.518205	2.673754	-1.133652
H	-3.469454	-1.815091	-1.566182
H	-3.204144	0.054469	3.019854
H	0.038839	-2.196849	-0.922600
H	1.543905	-2.728958	-0.165553
H	1.418046	0.691470	2.467746
H	3.179269	0.751960	2.279656
H	-4.859058	-2.775970	0.249293
H	-4.729922	-1.843809	2.532224
H	0.402576	-2.867609	2.052494
H	-1.117850	-2.337961	1.318394
H	-0.403689	-3.877874	0.852568
H	2.336915	2.681719	3.620548
H	3.060836	3.255125	2.118101
H	1.298259	3.174303	2.282635

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	2.078060
S1	C10	1.832227
S2	P3	1.911210
P3	O4	1.613255
P3	O5	1.595420
O4	C16	1.432595
O5	C17	1.436115
O6	C12	1.207802
N7	N8	1.345926
N7	C12	1.390562
N7	C10	1.439145
N8	N9	1.243777
N9	C13	1.382706
C10	H23	1.085518
C10	H22	1.089128
C11	C12	1.453073
C11	C13	1.393114
C11	C14	1.393953
C13	C15	1.397039
C14	H24	1.081512
C14	C18	1.378115
C15	C19	1.377154
C15	H25	1.081502
C16	C20	1.509855
C16	H27	1.093036
C16	H26	1.094056
C17	H29	1.093458
C17	C21	1.508111
C17	H28	1.091767
C18	H30	1.081533
C18	C19	1.398993
C19	H31	1.081801
C20	H32	1.089997
C20	H34	1.090254
C20	H33	1.089846
C21	H36	1.089520
C21	H35	1.090086
C21	H37	1.089337

Total SCF energy

	Value	Units
Total Energy	-1994.74444995	Eh
Nuclear Repulsion	2353.76005130	Eh
Electronic Energy	-4348.50450125	Eh
One Electron Energy	-7423.50660087	Eh
Two Electron Energy	3075.00209962	Eh
Potential Energy	-3983.88126883	Eh
Kinetic Energy	1989.13681888	Eh
Virial Ratio	2.00281913
Dispersion correction	-0.023470472	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.10338	4.22436	-1.87901
y	-4.39342	4.17077	-0.22265
z	15.64135	-14.36324	1.27811
μ [Debye]			5.80390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.74444995	Eh
Final Single Point Energy	-1994.76792043
Nuclear Repulsion	2353.7600513	Eh
Dispersion correction	-0.023470472	Eh

Report data

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