Azinphos-ethyl_CONF419_gas

Title:	Azinphos-ethyl_CONF419_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387502
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_CONF419_gas
S	1.120711	0.932503	-1.494077
S	3.621718	-1.208331	-1.158321
P	2.273023	-0.232172	-0.214109
O	1.139436	-1.044568	0.565758
O	2.800719	0.741925	0.956748
O	-1.998463	1.395486	-2.054779
N	-1.152224	1.100195	0.026101
N	-1.184929	0.636980	1.286149
N	-2.144432	-0.047411	1.686444
C	0.042000	1.824984	-0.318985
C	-3.233086	0.105030	-0.482467
C	-2.121368	0.912090	-0.954469
C	-3.191915	-0.349533	0.834267
C	-4.310423	-0.215047	-1.307246
C	-4.235362	-1.133061	1.333364
C	1.496114	-1.977721	1.597750
C	4.107051	1.326371	0.927245
C	-5.335344	-0.988525	-0.807442
C	-5.295715	-1.447391	0.513235
C	0.289239	-2.829058	1.907885
C	4.207687	2.479348	-0.045339
H	-0.219337	2.754191	-0.821897
H	0.575535	2.050517	0.600332
H	-4.324338	0.146142	-2.326338
H	-4.187040	-1.476371	2.357666
H	2.330747	-2.595874	1.255250
H	1.820411	-1.425863	2.482516
H	4.287828	1.661242	1.948686
H	4.844391	0.557261	0.686214
H	-6.175633	-1.244133	-1.438498
H	-6.106778	-2.054367	0.892762
H	0.547705	-3.552207	2.681664
H	-0.540812	-2.225678	2.273069
H	-0.039772	-3.382037	1.028612
H	4.079189	2.148338	-1.075364
H	3.466628	3.250193	0.165935
H	5.195272	2.934248	0.035438

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	1.827835
S1	P3	2.079088
S2	P3	1.914001
P3	O5	1.611904
P3	O4	1.597873
O4	C16	1.436315
O5	C17	1.431416
O6	C12	1.208081
N7	C10	1.438949
N7	N8	1.342892
N7	C12	1.391453
N8	N9	1.244698
N9	C13	1.383728
C10	H23	1.086586
C10	H22	1.088413
C11	C14	1.394046
C11	C12	1.452601
C11	C13	1.393596
C13	C15	1.397067
C14	H24	1.081295
C14	C18	1.377873
C15	H25	1.081384
C15	C19	1.376867
C16	H26	1.093632
C16	H27	1.092029
C16	C20	1.509141
C17	H28	1.090028
C17	C21	1.511755
C17	H29	1.092381
C18	C19	1.398684
C18	H30	1.081505
C19	H31	1.081797
C20	H32	1.090176
C20	H33	1.089225
C20	H34	1.089566
C21	H36	1.089957
C21	H37	1.090313
C21	H35	1.089509

Total SCF energy

	Value	Units
Total Energy	-1994.74589842	Eh
Nuclear Repulsion	2258.31506899	Eh
Electronic Energy	-4253.06096740	Eh
One Electron Energy	-7232.95374841	Eh
Two Electron Energy	2979.89278100	Eh
Potential Energy	-3983.88363009	Eh
Kinetic Energy	1989.13773167	Eh
Virial Ratio	2.00281940
Dispersion correction	-0.019484387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.65276	-4.72512	-1.07236
y	-1.86180	1.99912	0.13731
z	10.72393	-9.41574	1.30818
μ [Debye]			4.31370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.74589842	Eh
Final Single Point Energy	-1994.7653828
Nuclear Repulsion	2258.31506899	Eh
Dispersion correction	-0.019484387	Eh

Report data

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