Azinphos-ethyl_CONF10_gas

Title:	Azinphos-ethyl_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387545
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_CONF10_gas
S	1.106352	1.729279	-0.008876
S	2.742739	-0.554580	-1.958334
P	2.206255	-0.044171	-0.183299
O	1.297853	-1.072542	0.630350
O	3.384968	0.253595	0.861798
O	-2.346020	2.490198	-0.249317
N	-1.200001	0.695722	-1.042183
N	-1.025044	-0.620077	-1.253328
N	-1.906960	-1.441385	-0.945119
C	-0.055355	1.497912	-1.391816
C	-3.341604	0.336237	-0.113761
C	-2.301495	1.298303	-0.441684
C	-3.092422	-1.009287	-0.377268
C	-4.552773	0.731280	0.452006
C	-4.057116	-1.971198	-0.068477
C	1.320206	-2.481337	0.354385
C	4.677949	0.713641	0.451254
C	-5.501856	-0.222971	0.748652
C	-5.251971	-1.574336	0.488959
C	2.594873	-3.142211	0.828686
C	4.676718	2.160270	0.011182
H	0.465250	1.025490	-2.223918
H	-0.384697	2.492526	-1.679309
H	-4.730240	1.779510	0.649285
H	-3.844138	-3.010218	-0.279436
H	0.451876	-2.877559	0.878519
H	1.168207	-2.642303	-0.714491
H	5.310852	0.574578	1.327043
H	5.055746	0.070453	-0.346904
H	-6.446166	0.072757	1.185315
H	-6.005145	-2.313070	0.728133
H	2.515441	-4.221494	0.695068
H	3.457267	-2.804330	0.253997
H	2.779576	-2.944650	1.883973
H	4.108470	2.299236	-0.907876
H	4.259449	2.812977	0.777325
H	5.701696	2.478279	-0.181316

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	2.094119
S1	C10	1.820884
S2	P3	1.923300
P3	O4	1.595232
P3	O5	1.603202
O4	C16	1.435744
O5	C17	1.432476
O6	C12	1.208140
N7	C12	1.391759
N7	C10	1.440821
N7	N8	1.344068
N8	N9	1.243911
N9	C13	1.383649
C10	H22	1.089314
C10	H23	1.086451
C11	C14	1.393945
C11	C12	1.454280
C11	C13	1.393543
C13	C15	1.396875
C14	H24	1.081295
C14	C18	1.378170
C15	C19	1.376921
C15	H25	1.081400
C16	C20	1.512115
C16	H27	1.091563
C16	H26	1.088901
C17	H29	1.092464
C17	H28	1.089454
C17	C21	1.512085
C18	H30	1.081597
C18	C19	1.398596
C19	H31	1.081759
C20	H34	1.089393
C20	H32	1.090420
C20	H33	1.090025
C21	H37	1.090305
C21	H35	1.089442
C21	H36	1.089548

Total SCF energy

	Value	Units
Total Energy	-1994.74571264	Eh
Nuclear Repulsion	2256.06104765	Eh
Electronic Energy	-4250.80676029	Eh
One Electron Energy	-7228.68393091	Eh
Two Electron Energy	2977.87717062	Eh
Potential Energy	-3983.89241929	Eh
Kinetic Energy	1989.14670665	Eh
Virial Ratio	2.00281478
Dispersion correction	-0.019073558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.67215	-11.34257	-0.67042
y	-6.43827	5.78884	-0.64943
z	5.44679	-4.86703	0.57975
μ [Debye]			2.79289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.74571264	Eh
Final Single Point Energy	-1994.7647862
Nuclear Repulsion	2256.06104765	Eh
Dispersion correction	-0.019073558	Eh

Report data

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