Azinphos-ethyl_CONF275_gas

Title:	Azinphos-ethyl_CONF275_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387526
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_CONF275_gas
S	1.570888	1.730937	-1.339063
S	3.886126	0.388579	0.617996
P	2.193895	0.083687	-0.221598
O	2.070253	-1.101652	-1.277969
O	0.965862	-0.248067	0.766958
O	-1.102844	-1.352925	-1.559607
N	-1.048164	0.906213	-1.240763
N	-1.500133	2.048498	-0.692679
N	-2.384995	2.036400	0.181413
C	0.053007	1.115152	-2.149135
C	-2.509685	-0.388574	0.087050
C	-1.505174	-0.381738	-0.965570
C	-2.906741	0.833305	0.624517
C	-3.051785	-1.578960	0.568091
C	-3.852215	0.871135	1.651627
C	2.651682	-2.394802	-1.051944
C	0.729645	0.548875	1.933628
C	-3.979375	-1.535229	1.586721
C	-4.378540	-0.309034	2.128028
C	1.822275	-3.249644	-0.120084
C	-0.096379	-0.253972	2.909706
H	0.250744	0.193513	-2.686131
H	-0.209901	1.895388	-2.861624
H	-2.731788	-2.519333	0.141153
H	-4.146970	1.830564	2.054412
H	2.709872	-2.846704	-2.041181
H	3.671121	-2.271548	-0.676268
H	1.683659	0.835727	2.383955
H	0.213154	1.467062	1.639812
H	-4.402090	-2.453571	1.970922
H	-5.107052	-0.288730	2.927271
H	0.786838	-3.298925	-0.453084
H	2.228198	-4.261554	-0.106882
H	1.839056	-2.874119	0.901776
H	0.435389	-1.149372	3.230000
H	-0.299484	0.350642	3.793705
H	-1.053088	-0.554505	2.484870

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	2.085737
S1	C10	1.827394
S2	P3	1.913511
P3	O5	1.611015
P3	O4	1.592556
O4	C16	1.435752
O5	C17	1.432492
O6	C12	1.207457
N7	N8	1.345172
N7	C12	1.394061
N7	C10	1.442696
N8	N9	1.243850
N9	C13	1.384196
C10	H22	1.084842
C10	H23	1.088820
C11	C14	1.393661
C11	C12	1.455025
C11	C13	1.392664
C13	C15	1.396534
C14	C18	1.378384
C14	H24	1.081192
C15	H25	1.081490
C15	C19	1.377234
C16	H26	1.089124
C16	H27	1.093426
C16	C20	1.512294
C17	C21	1.509837
C17	H28	1.093262
C17	H29	1.093690
C18	C19	1.398535
C18	H30	1.081504
C19	H31	1.081634
C20	H32	1.088783
C20	H34	1.088806
C20	H33	1.090371
C21	H35	1.089544
C21	H36	1.090075
C21	H37	1.089081

Total SCF energy

	Value	Units
Total Energy	-1994.74355140	Eh
Nuclear Repulsion	2344.44954527	Eh
Electronic Energy	-4339.19309667	Eh
One Electron Energy	-7404.91892111	Eh
Two Electron Energy	3065.72582445	Eh
Potential Energy	-3983.87315599	Eh
Kinetic Energy	1989.12960459	Eh
Virial Ratio	2.00282231
Dispersion correction	-0.023399727	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.83434	4.07678	-1.75755
y	-15.12405	14.08171	-1.04234
z	11.61904	-10.98057	0.63848
μ [Debye]			5.44154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.7435514	Eh
Final Single Point Energy	-1994.76695113
Nuclear Repulsion	2344.44954527	Eh
Dispersion correction	-0.023399727	Eh

Report data

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