Azinphos-ethyl_CONF289_water

Title:	Azinphos-ethyl_CONF289_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387423
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16N3O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Azinphos-ethyl_CONF289_water
S	1.534050	1.736900	-1.613742
S	3.832818	0.320567	0.267278
P	2.028686	0.137733	-0.370500
O	1.673687	-1.126361	-1.267278
O	0.880985	0.074014	0.746177
O	-1.288057	-1.195265	-1.764324
N	-1.111901	1.032468	-1.317536
N	-1.446578	2.147396	-0.640213
N	-2.237032	2.103412	0.319208
C	-0.092838	1.260452	-2.311680
C	-2.468345	-0.299209	0.083457
C	-1.588706	-0.244249	-1.066541
C	-2.760076	0.894645	0.741601
C	-2.997030	-1.504423	0.543275
C	-3.588367	0.892656	1.864599
C	2.081602	-2.472189	-0.923969
C	0.911652	0.940354	1.902366
C	-3.810481	-1.500748	1.657162
C	-4.104714	-0.303078	2.316727
C	1.351310	-3.029323	0.272989
C	1.349474	0.172655	3.122877
H	0.008637	0.383407	-2.940536
H	-0.374523	2.102208	-2.942806
H	-2.768116	-2.430431	0.033583
H	-3.807749	1.825421	2.367008
H	1.862187	-3.052760	-1.817159
H	3.162303	-2.485289	-0.770098
H	1.563966	1.797815	1.722910
H	-0.101854	1.318491	2.023796
H	-4.222807	-2.430617	2.024355
H	-4.743378	-0.316045	3.189443
H	1.647239	-2.546365	1.203871
H	0.269842	-2.945936	0.159524
H	1.597378	-4.088112	0.362497
H	2.372281	-0.190391	3.021610
H	1.309833	0.832231	3.990825
H	0.690542	-0.674256	3.316225

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	2.085102
S1	C10	1.833272
S2	P3	1.922259
P3	O5	1.602575
P3	O4	1.590022
O4	C16	1.447587
O5	C17	1.445081
O6	C12	1.217260
N7	N8	1.346789
N7	C10	1.441800
N7	C12	1.385766
N8	N9	1.243881
N9	C13	1.383152
C10	H22	1.083958
C10	H23	1.089137
C11	C14	1.394088
C11	C12	1.448889
C11	C13	1.394112
C13	C15	1.395419
C14	C18	1.379297
C14	H24	1.081517
C15	H25	1.081940
C15	C19	1.378700
C16	H27	1.091679
C16	H26	1.087655
C16	C20	1.508785
C17	H28	1.092226
C17	C21	1.506883
C17	H29	1.088544
C18	C19	1.398575
C18	H30	1.081434
C19	H31	1.081523
C20	H33	1.090597
C20	H34	1.090686
C20	H32	1.089662
C21	H35	1.090042
C21	H36	1.090846
C21	H37	1.090336

Solvation input


CPCM Dielectric	-0.03405467Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1994.76053378	Eh
Nuclear Repulsion	2352.83384714	Eh
Electronic Energy	-4347.59438092	Eh
One Electron Energy	-7422.58408465	Eh
Two Electron Energy	3074.98970374	Eh
Potential Energy	-3983.83061235	Eh
Kinetic Energy	1989.07007857	Eh
Virial Ratio	2.00286086
Dispersion correction	-0.023162781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.31995	0.80876	-2.51120
y	-13.63499	12.50236	-1.13263
z	14.37159	-12.89458	1.47700
μ [Debye]			7.94510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76053378	Eh
Final Single Point Energy	-1994.78369656
CPCM Dielectric	-0.03405467	Eh
Nuclear Repulsion	2352.83384714	Eh
Dispersion correction	-0.023162781	Eh

Report data

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