Azinphos-ethyl_CONF391_gas

Title:	Azinphos-ethyl_CONF391_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387506
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_CONF391_gas
S	1.879286	1.157459	-1.660738
S	3.879042	-0.069692	0.611439
P	2.048671	-0.028941	0.058421
O	1.292425	-1.395300	-0.264068
O	0.968727	0.528434	1.098002
O	-1.353783	-1.478002	-1.814672
N	-0.833312	0.698264	-1.367517
N	-1.038720	1.874229	-0.748206
N	-1.895102	1.985881	0.146284
C	0.233188	0.733546	-2.335971
C	-2.506544	-0.353806	-0.075894
C	-1.537637	-0.484176	-1.151039
C	-2.646693	0.890448	0.532467
C	-3.283305	-1.433346	0.340057
C	-3.571813	1.064021	1.563881
C	1.909974	-2.428582	-1.041518
C	1.214170	1.754657	1.800441
C	-4.189054	-1.257329	1.363641
C	-4.333025	-0.007583	1.974262
C	1.172099	-3.719740	-0.786157
C	0.317211	1.795900	3.012340
H	0.267858	-0.229801	-2.833328
H	0.036183	1.505499	-3.079772
H	-3.163154	-2.392864	-0.143522
H	-3.670417	2.040273	2.018757
H	1.863922	-2.156655	-2.099498
H	2.963363	-2.515575	-0.762840
H	2.264722	1.802532	2.097935
H	1.010860	2.593022	1.130538
H	-4.794992	-2.088914	1.696567
H	-5.050065	0.117763	2.774192
H	0.123630	-3.636080	-1.065906
H	1.620031	-4.516598	-1.380274
H	1.234841	-4.007903	0.262845
H	0.526702	0.967069	3.687001
H	0.488950	2.724976	3.555514
H	-0.734928	1.762522	2.734145

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	1.829011
S1	P3	2.095649
S2	P3	1.912524
P3	O5	1.599273
P3	O4	1.594630
O4	C16	1.432992
O5	C17	1.434324
O6	C12	1.209091
N7	C10	1.441031
N7	N8	1.344854
N7	C12	1.393234
N8	N9	1.243370
N9	C13	1.383474
C10	H22	1.084714
C10	H23	1.089937
C11	C14	1.393477
C11	C12	1.453174
C11	C13	1.392089
C13	C15	1.396349
C14	C18	1.378074
C14	H24	1.081184
C15	H25	1.081528
C15	C19	1.377023
C16	C20	1.508893
C16	H26	1.093337
C16	H27	1.093095
C17	H28	1.092911
C17	H29	1.092227
C17	C21	1.508289
C18	C19	1.398374
C18	H30	1.081450
C19	H31	1.081548
C20	H34	1.089670
C20	H33	1.090230
C20	H32	1.088368
C21	H36	1.089823
C21	H35	1.089043
C21	H37	1.088808

Total SCF energy

	Value	Units
Total Energy	-1994.74423086	Eh
Nuclear Repulsion	2342.54158748	Eh
Electronic Energy	-4337.28581834	Eh
One Electron Energy	-7401.22774828	Eh
Two Electron Energy	3063.94192994	Eh
Potential Energy	-3983.88041437	Eh
Kinetic Energy	1989.13618351	Eh
Virial Ratio	2.00281934
Dispersion correction	-0.022389485	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.62203	4.86139	-1.76064
y	-7.99208	7.63044	-0.36163
z	8.17879	-7.86673	0.31206
μ [Debye]			4.63696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.74423086	Eh
Final Single Point Energy	-1994.76662034
Nuclear Repulsion	2342.54158748	Eh
Dispersion correction	-0.022389485	Eh

Report data

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