Azinphos-ethyl_CONF212_gas

Title:	Azinphos-ethyl_CONF212_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387533
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_CONF212_gas
S	1.414734	0.701064	-2.164863
S	3.775821	-0.808586	-0.427516
P	2.109305	0.121716	-0.291625
O	0.898640	-0.698058	0.390660
O	2.055963	1.487563	0.528940
O	-1.679120	-0.195551	-2.516223
N	-0.979933	1.233107	-0.899852
N	-1.003456	1.751986	0.341964
N	-1.742175	1.271645	1.219217
C	0.017302	1.813728	-1.759727
C	-2.582282	-0.402977	-0.327766
C	-1.745920	0.171960	-1.367344
C	-2.536853	0.175499	0.938526
C	-3.388556	-1.514170	-0.569283
C	-3.309433	-0.355008	1.974624
C	0.656463	-2.067502	0.044136
C	2.684666	1.632946	1.811952
C	-4.140917	-2.037320	0.460005
C	-4.101191	-1.455286	1.731426
C	-0.101569	-2.728800	1.168941
C	1.868177	1.030056	2.933257
H	-0.414268	2.064807	-2.727577
H	0.383073	2.713689	-1.275117
H	-3.408748	-1.951183	-1.558198
H	-3.264167	0.109747	2.949835
H	0.088280	-2.102076	-0.889491
H	1.607909	-2.577077	-0.127480
H	3.686755	1.198347	1.772978
H	2.790775	2.708384	1.946346
H	-4.768186	-2.900933	0.285621
H	-4.699686	-1.873724	2.529550
H	0.475920	-2.720158	2.092630
H	-1.059917	-2.245898	1.355737
H	-0.298885	-3.768248	0.906524
H	2.310131	1.314418	3.888491
H	0.840719	1.390849	2.912133
H	1.851543	-0.057418	2.887216

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	2.080167
S1	C10	1.831658
S2	P3	1.913427
P3	O4	1.613460
P3	O5	1.594274
O4	C16	1.433215
O5	C17	1.436149
O6	C12	1.208077
N7	N8	1.346067
N7	C12	1.389719
N7	C10	1.439091
N8	N9	1.243385
N9	C13	1.382692
C10	H23	1.085617
C10	H22	1.089049
C11	C14	1.393972
C11	C12	1.452851
C11	C13	1.392908
C13	C15	1.397074
C14	C18	1.378103
C14	H24	1.081361
C15	H25	1.081241
C15	C19	1.377185
C16	C20	1.509011
C16	H27	1.092872
C16	H26	1.093475
C17	C21	1.512434
C17	H29	1.088985
C17	H28	1.092967
C18	C19	1.398876
C18	H30	1.081528
C19	H31	1.081799
C20	H32	1.089390
C20	H33	1.089274
C20	H34	1.090068
C21	H35	1.090256
C21	H36	1.089168
C21	H37	1.088575

Total SCF energy

	Value	Units
Total Energy	-1994.74311307	Eh
Nuclear Repulsion	2361.57110496	Eh
Electronic Energy	-4356.31421803	Eh
One Electron Energy	-7439.19934272	Eh
Two Electron Energy	3082.88512470	Eh
Potential Energy	-3983.89016592	Eh
Kinetic Energy	1989.14705285	Eh
Virial Ratio	2.00281330
Dispersion correction	-0.023842574	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.50015	3.83066	-1.66949
y	-7.89609	7.64061	-0.25548
z	16.49493	-15.24523	1.24969
μ [Debye]			5.34033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.74311307	Eh
Final Single Point Energy	-1994.76695564
Nuclear Repulsion	2361.57110496	Eh
Dispersion correction	-0.023842574	Eh

Report data

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